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164265993 molecular structure
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2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

ChemBase ID: 210083
Molecular Formular: C37H46N2O9
Molecular Mass: 662.76914
Monoisotopic Mass: 662.32033106
SMILES and InChIs

SMILES:
[C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3c[nH]c4c3cccc4)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
Canonical SMILES:
COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI:
InChI=1S/C37H46N2O9/c1-35-14-12-23(40)17-22(35)8-9-25-26-13-15-37(46,36(26,2)18-29(41)33(25)35)30(42)20-48-32(44)11-10-31(43)39-28(34(45)47-3)16-21-19-38-27-7-5-4-6-24(21)27/h4-7,17,19,25-26,28-29,33,38,41,46H,8-16,18,20H2,1-3H3,(H,39,43)/t25-,26-,28?,29-,33+,35-,36-,37-/m0/s1
InChIKey:
CVIXFRCVGLXZPR-YMGOPPNTSA-N

Cite this record

CBID:210083 http://www.chembase.cn/molecule-210083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
IUPAC Traditional name
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
PubChem SID
164265993
PubChem CID
16403109

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 16403109 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.966951  H Acceptors
H Donor LogD (pH = 5.5) 2.905618 
LogD (pH = 7.4) 2.9056072  Log P 2.905618 
Molar Refractivity 175.2168 cm3 Polarizability 69.936584 Å3
Polar Surface Area 172.09 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Isomers expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

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