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methyl 1-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanoyl)pyrrolidine-2-carboxylate
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ChemBase ID:
210184
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Molecular Formular:
C31H41NO9
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Molecular Mass:
571.65854
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Monoisotopic Mass:
571.2781319
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SMILES and InChIs
SMILES:
[C@]12([C@@](C(=O)COC(=O)CCC(=O)N3C(C(=O)OC)CCC3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
Canonical SMILES:
COC(=O)C1CCCN1C(=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)C=C[C@]12C
InChI:
InChI=1S/C31H41NO9/c1-29-12-10-19(33)15-18(29)6-7-20-21-11-13-31(39,30(21,2)16-23(34)27(20)29)24(35)17-41-26(37)9-8-25(36)32-14-4-5-22(32)28(38)40-3/h10,12,15,20-23,27,34,39H,4-9,11,13-14,16-17H2,1-3H3/t20-,21-,22?,23-,27+,29-,30-,31-/m0/s1
InChIKey:
IZTYADBPMXUWSF-HRVPQRQSSA-N
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Cite this record
CBID:210184 http://www.chembase.cn/molecule-210184.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 1-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanoyl)pyrrolidine-2-carboxylate
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IUPAC Traditional name
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methyl 1-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanoyl)pyrrolidine-2-carboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.610184
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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1.4210186
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LogD (pH = 7.4)
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1.4210161
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Log P
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1.4210187
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Molar Refractivity
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148.2937 cm3
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Polarizability
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57.935913 Å3
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Polar Surface Area
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147.51 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Diastereomers
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent