[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

C26H36O3 — CID 163068965

IUPAC[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@]12CC[C@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C26H36O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18-23,27H,8-16H2,1-2H3/t18-,19-,20+,21+,22-,23-,25+,26-/m0/s1
InChIKeyDIYGODQITXZLQE-JGXOCIOYSA-N
MW396.57 g/mol
LogP5.62
Rot. Bonds2

About [(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 163068965) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is [(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID163068965
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@]12CC[C@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C26H36O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18-23,27H,8-16H2,1-2H3/t18-,19-,20+,21+,22-,23-,25+,26-/m0/s1
InChIKeyDIYGODQITXZLQE-JGXOCIOYSA-N
XLogP5.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate with MolForge

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Related Compounds

[(3S,3aS,5aS,5bS,8S,9aS,10aR,10bS)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl] benzoate
CID 10596088
[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11872176
[(5R,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11867727
[(5S,8S,9R,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124867071
[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124905894
[(3S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 122380168
2-[[(5S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]acetic acid
CID 170413356
[(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
(3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90243177
(8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140471
[(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 15485982
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate (CID 163068965) is [(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate is C[C@]12CC[C@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is DIYGODQITXZLQE-JGXOCIOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18-23,27H,8-16H2,1-2H3/t18-,19-,20+,21+,22-,23-,25+,26-/m0/s1.
What are the key properties of [(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?
[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 396.57 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 163068965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).