[(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C30H39NO5 — CID 175765544

IUPAC[(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCOc1ccc(C(=O)NCC[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@@H]2CC(=O)C3)cc1
InChIInChI=1S/C30H39NO5/c1-19(32)36-24-10-12-29(2)21(16-24)6-9-25-26(29)11-13-30(18-22(33)17-27(25)30)14-15-31-28(34)20-4-7-23(35-3)8-5-20/h4-8,24-27H,9-18H2,1-3H3,(H,31,34)/t24-,25+,26-,27-,29-,30-/m0/s1
InChIKeySSIVNWNVYXTUDB-GPPMMCNHSA-N
MW493.64 g/mol
LogP5.26
Rot. Bonds6

About [(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 175765544) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID175765544
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name[(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCOc1ccc(C(=O)NCC[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@@H]2CC(=O)C3)cc1
InChIInChI=1S/C30H39NO5/c1-19(32)36-24-10-12-29(2)21(16-24)6-9-25-26(29)11-13-30(18-22(33)17-27(25)30)14-15-31-28(34)20-4-7-23(35-3)8-5-20/h4-8,24-27H,9-18H2,1-3H3,(H,31,34)/t24-,25+,26-,27-,29-,30-/m0/s1
InChIKeySSIVNWNVYXTUDB-GPPMMCNHSA-N
XLogP5.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 175765546
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134694362
[(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 99568190
[(3S,8R,9S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376
(3R,8S,9R,10S,13S,14R)-3-acetyloxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 125463104
[(3S,8R,9R,10S,13R,14R,16S)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11887736
(17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 73172622
[(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 101281719
[(3S,8S,9S,10R,13S,14S,17R)-17-(methoxymethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154369663
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 175765544) is [(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is COc1ccc(C(=O)NCC[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@@H]2CC(=O)C3)cc1.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is SSIVNWNVYXTUDB-GPPMMCNHSA-N. The full InChI is InChI=1S/C30H39NO5/c1-19(32)36-24-10-12-29(2)21(16-24)6-9-25-26(29)11-13-30(18-22(33)17-27(25)30)14-15-31-28(34)20-4-7-23(35-3)8-5-20/h4-8,24-27H,9-18H2,1-3H3,(H,31,34)/t24-,25+,26-,27-,29-,30-/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 493.64 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 175765544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).