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62534-68-3 molecular structure
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methyl 33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,7,9,13,37-heptahydroxy-17-{5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl}-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate

ChemBase ID: 130503
Molecular Formular: C60H88N2O19
Molecular Mass: 1141.34272
Monoisotopic Mass: 1140.59812861
SMILES and InChIs

SMILES:
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC1CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC(C(/C=C/C=C\C=C\C=C\C=C\C=C\C=C\1)C)C(C)CCC(CC(=O)c1ccc(cc1)NC)O)O)O)O)O)O)O)O)C(=O)OC)O)N)O
Canonical SMILES:
CNc1ccc(cc1)C(=O)CC(CCC(C1OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(O2)CC(/C=C/C=C/C=C/C=C/C=C/C=C\C=C\C1C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)OC)C)O
InChI:
InChI=1S/C60H88N2O19/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-48(79-59-56(74)54(61)55(73)38(3)78-59)33-51-53(58(75)77-5)50(71)35-60(76,81-51)34-47(69)30-45(67)28-43(65)26-42(64)27-44(66)29-46(68)32-52(72)80-57(36)37(2)20-25-41(63)31-49(70)39-21-23-40(62-4)24-22-39/h6-19,21-24,36-38,41-43,45-48,50-51,53-57,59,62-65,67-69,71,73-74,76H,20,25-35,61H2,1-5H3/t36?,37?,38-,41?,42?,43?,45?,46?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59+,60?/m1/s1
InChIKey:
GVEVTKSEPQUIJA-AKZXFYOWSA-N

Cite this record

CBID:130503 http://www.chembase.cn/molecule-130503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,7,9,13,37-heptahydroxy-17-{5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl}-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
IUPAC Traditional name
methyl 33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,7,9,13,37-heptahydroxy-17-{5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl}-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
Synonyms
Mepartricin
CAS Number
62534-68-3
PubChem SID
162224782
PubChem CID
71308315
6479653
ATC CODE
G04CX03
D01AA06
A01AB16
G01AA09
Chemspider ID
21106342
Wikipedia Title
Mepartricin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.827226  H Acceptors 19 
H Donor 12  LogD (pH = 5.5) -1.7567728 
LogD (pH = 7.4) -0.52418745  Log P 1.1796814 
Molar Refractivity 308.5865 cm3 Polarizability 118.63485 Å3
Polar Surface Area 354.78 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

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