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55598-85-1 molecular structure
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(1S,2R,18R,22S,26R,29R,41S)-49-{[(2S,3R,4S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-48,50-dichloro-2,18,33,36,38-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,24,27,43,45-pentaoxo-7,13-dioxa-21,25,28,42,44-pentaazaoctacyclo[27.14.2.23,6.214,17.18,12.130,34.010,26.035,40]henpentaconta-3,5,8,10,12(49),14,16,30(46),31,33,35(40),36,38,47,50-pentadecaene-22,41-dicarboxylic acid

ChemBase ID: 179438
Molecular Formular: C66H74Cl2N8O25
Molecular Mass: 1450.23836
Monoisotopic Mass: 1448.41421527
SMILES and InChIs

SMILES:
c1c2cc(c(c1)Oc1cc3cc(c1O[C@@H]1O[C@H](C([C@@H]([C@@H]1O[C@@H]1O[C@H]([C@H]([C@](C1)(N)C)O)C)O)O)CO)Oc1ccc(cc1Cl)[C@H](C(C(=O)N[C@@H](CC(=O)N[C@H]3C(=O)N[C@H]1C(=O)N[C@H](C(=O)N[C@H](c3c(c4cc1ccc4O)c(cc(c3)O)O)C(=O)O)[C@@H]2O)C(=O)O)NC(=O)[C@@H](CC(C)C)NC)O)Cl
Canonical SMILES:
OC[C@@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)C[C@H](NC(=O)C([C@@H](c4ccc(O3)c(Cl)c4)O)NC(=O)[C@@H](CC(C)C)NC)C(=O)O)c3ccc(c(c3)c3c(O)cc(cc3[C@@H](NC2=O)C(=O)O)O)O)[C@H]([C@H](C1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@@](C1)(C)N)O
InChI:
InChI=1S/C66H74Cl2N8O25/c1-23(2)12-34(70-5)58(87)75-49-51(82)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(85)53(84)42(22-77)99-65)100-44-21-66(4,69)57(86)24(3)96-44)98-39-11-8-27(15-33(39)68)52(83)50-62(91)74-48(64(94)95)31-18-29(78)19-37(80)45(31)30-13-25(6-9-36(30)79)46(59(88)76-50)73-60(89)47(28)72-43(81)20-35(63(92)93)71-61(49)90/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,70,77-80,82-86H,12,20-22,69H2,1-5H3,(H,71,90)(H,72,81)(H,73,89)(H,74,91)(H,75,87)(H,76,88)(H,92,93)(H,94,95)/t24-,34+,35-,42+,44-,46?,47+,48-,49?,50?,51+,52+,53?,54-,56+,57+,65-,66-/m0/s1
InChIKey:
OGMARHJAPWBNFA-ZHMABJRFSA-N

Cite this record

CBID:179438 http://www.chembase.cn/molecule-179438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,18R,22S,26R,29R,41S)-49-{[(2S,3R,4S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-48,50-dichloro-2,18,33,36,38-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,24,27,43,45-pentaoxo-7,13-dioxa-21,25,28,42,44-pentaazaoctacyclo[27.14.2.23,6.214,17.18,12.130,34.010,26.035,40]henpentaconta-3,5,8,10,12(49),14,16,30(46),31,33,35(40),36,38,47,50-pentadecaene-22,41-dicarboxylic acid
IUPAC Traditional name
(1S,2R,18R,22S,26R,29R,41S)-49-{[(2S,3R,4S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-48,50-dichloro-2,18,33,36,38-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,24,27,43,45-pentaoxo-7,13-dioxa-21,25,28,42,44-pentaazaoctacyclo[27.14.2.23,6.214,17.18,12.130,34.010,26.035,40]henpentaconta-3,5,8,10,12(49),14,16,30(46),31,33,35(40),36,38,47,50-pentadecaene-22,41-dicarboxylic acid
Synonyms
45-[[2-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-α-L-arabinohexopyranosyl)-β-D-glucopyranosyl]oxy]-11,20-dichloro-1,2,3,4,5,6,7,8,24,25,26,27,37,38,39,39a-hexadecahydro-8,23,29,31,33-pentahydroxy-7-[[4-methyl-2-(methylamino)-1-oxopentyl]amino]-2,6,25,39,40-pentaoxo-23H-9,12:19,22-dietheno-24,37-(iminomethano)-14,17:32,36-dimetheno-17H-[1,6,10]oxadiazacycloheptadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine-4,27-dicarboxylic Acid
CDP-I
Vancomycin CDP-1
CAS Number
55598-85-1
PubChem SID
164235348
PubChem CID
71752912

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC V096510 external link Add to cart
PubChem 71752912 external link
Data Source Data ID Price
TRC
V096510 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752912 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6450176  H Acceptors 25 
H Donor 19  LogD (pH = 5.5) -5.1073694 
LogD (pH = 7.4) -5.1509566  Log P -5.1072664 
Molar Refractivity 344.7863 cm3 Polarizability 138.13962 Å3
Polar Surface Area 524.7 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
>200°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - V096510 external link
Vancomycin (V096500) impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rotschafer, J., et al.: Antimicrob. Agents Chemother., 22, 391 (1982)
  • • Pfaller, M., et al.: J. Clin. Microbiol., 20, 311 (1982)
  • • Rodvold, K., et al.: Clin. Pharm., 6, 655 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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