[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate

C31H39NO7 — CID 25073936

IUPAC[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)O[C@H]2C[C@]3(C)[C@@H](C(C)=O)CC[C@H]3[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]32)cc(OC)c1OC
InChIInChI=1S/C31H39NO7/c1-17(33)22-9-10-23-21-8-7-18-13-20(34)11-12-30(18,2)27(21)26(16-31(22,23)3)39-29(35)32-19-14-24(36-4)28(38-6)25(15-19)37-5/h7-8,13-15,21-23,26-27H,9-12,16H2,1-6H3,(H,32,35)/t21-,22+,23-,26-,27-,30+,31+/m0/s1
InChIKeyUCDHWCRTXOBDHG-MFKXXZFDSA-N
MW537.65 g/mol
LogP5.75
Rot. Bonds6

About [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate

[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate (PubChem CID 25073936) has the molecular formula C31H39NO7 and a molecular weight of 537.65 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate
PubChem CID25073936
Molecular FormulaC31H39NO7
Molecular Weight537.65 g/mol
Exact Mass537.27
IUPAC Name[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)O[C@H]2C[C@]3(C)[C@@H](C(C)=O)CC[C@H]3[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]32)cc(OC)c1OC
InChIInChI=1S/C31H39NO7/c1-17(33)22-9-10-23-21-8-7-18-13-20(34)11-12-30(18,2)27(21)26(16-31(22,23)3)39-29(35)32-19-14-24(36-4)28(38-6)25(15-19)37-5/h7-8,13-15,21-23,26-27H,9-12,16H2,1-6H3,(H,32,35)/t21-,22+,23-,26-,27-,30+,31+/m0/s1
InChIKeyUCDHWCRTXOBDHG-MFKXXZFDSA-N
XLogP5.75
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate with MolForge

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Related Compounds

[(10S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-pyridin-2-ylcarbamate
CID 145476833
[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate
CID 25070167
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 99573702
[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(1H-indazol-6-ylsulfamoyl)carbamate
CID 59819543
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;prop-1-en-2-ol
CID 142850069
(17-acetyl-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl) N-(3-carbamoylphenyl)carbamate
CID 145476861
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
(8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163013052
[(8R,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 51722965
[(8S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] 2-bromoacetate
CID 50987383
(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 14333868

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate (CID 25073936) is [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate is COc1cc(NC(=O)O[C@H]2C[C@]3(C)[C@@H](C(C)=O)CC[C@H]3[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]32)cc(OC)c1OC.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate?
The InChIKey is UCDHWCRTXOBDHG-MFKXXZFDSA-N. The full InChI is InChI=1S/C31H39NO7/c1-17(33)22-9-10-23-21-8-7-18-13-20(34)11-12-30(18,2)27(21)26(16-31(22,23)3)39-29(35)32-19-14-24(36-4)28(38-6)25(15-19)37-5/h7-8,13-15,21-23,26-27H,9-12,16H2,1-6H3,(H,32,35)/t21-,22+,23-,26-,27-,30+,31+/m0/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate?
[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate has a molecular weight of 537.65 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] N-(3,4,5-trimethoxyphenyl)carbamate is sourced from PubChem (CID 25073936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).