[(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate

C52H62O8 — CID 162138920

IUPAC[(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C26H32O4.C26H30O4/c2*1-25-13-12-22-20(8-7-18-15-19(28)11-14-26(18,22)16-27)21(25)9-10-23(25)30-24(29)17-5-3-2-4-6-17/h2-6,15,20-23,27H,7-14,16H2,1H3;2-6,15-16,20-23H,7-14H2,1H3/t2*20-,21-,22-,23-,25-,26+/m00/s1
InChIKeyZJRATTXALGGJCR-QGBMCVRVSA-N
MW815.06 g/mol
LogP9.64
Rot. Bonds6

About [(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate

[(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 162138920) has the molecular formula C52H62O8 and a molecular weight of 815.06 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID162138920
Molecular FormulaC52H62O8
Molecular Weight815.06 g/mol
Exact Mass814.44
IUPAC Name[(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C26H32O4.C26H30O4/c2*1-25-13-12-22-20(8-7-18-15-19(28)11-14-26(18,22)16-27)21(25)9-10-23(25)30-24(29)17-5-3-2-4-6-17/h2-6,15,20-23,27H,7-14,16H2,1H3;2-6,15-16,20-23H,7-14H2,1H3/t2*20-,21-,22-,23-,25-,26+/m00/s1
InChIKeyZJRATTXALGGJCR-QGBMCVRVSA-N
XLogP9.64
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.06
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate 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

[(8R,9R,10R,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11887765
[(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70541975
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) benzoate
CID 5144129
[10-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 542246
[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 99565041
17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 12850015
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 1-methylpyridin-1-ium-3-carboxylate
CID 13473438
[(8R,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl propanoate
CID 54342612
(8R,9R,10S,13S,14R,17R)-17-acetyl-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7004685
(8R,9R,10S,13S,14S)-17-(1-ethoxycyclohexyl)oxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57079054
[(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate
CID 125030611
3-[(3aS)-3-benzoyloxy-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 51055596

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate (CID 162138920) is [(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1.C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is ZJRATTXALGGJCR-QGBMCVRVSA-N. The full InChI is InChI=1S/C26H32O4.C26H30O4/c2*1-25-13-12-22-20(8-7-18-15-19(28)11-14-26(18,22)16-27)21(25)9-10-23(25)30-24(29)17-5-3-2-4-6-17/h2-6,15,20-23,27H,7-14,16H2,1H3;2-6,15-16,20-23H,7-14H2,1H3/t2*20-,21-,22-,23-,25-,26+/m00/s1.
What are the key properties of [(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
[(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 815.06 g/mol, XLogP of 9.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13S,14S,17S)-10-formyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate;[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 162138920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).