(8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C27H36O — CID 70355292

IUPAC(8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC=Cc1ccc(C[C@]23CCCCC2CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1
InChIInChI=1S/C27H36O/c1-3-19-7-9-20(10-8-19)18-27-16-5-4-6-21(27)11-12-22-23-13-14-25(28)26(23,2)17-15-24(22)27/h3,7-10,21-24H,1,4-6,11-18H2,2H3/t21?,22-,23-,24-,26-,27+/m0/s1
InChIKeyNADIEJRTNKYEGN-UPVPDPAPSA-N
MW376.58 g/mol
LogP6.85
Rot. Bonds3

About (8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 70355292) has the molecular formula C27H36O and a molecular weight of 376.58 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID70355292
Molecular FormulaC27H36O
Molecular Weight376.58 g/mol
Exact Mass376.28
IUPAC Name(8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC=Cc1ccc(C[C@]23CCCCC2CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1
InChIInChI=1S/C27H36O/c1-3-19-7-9-20(10-8-19)18-27-16-5-4-6-21(27)11-12-22-23-13-14-25(28)26(23,2)17-15-24(22)27/h3,7-10,21-24H,1,4-6,11-18H2,2H3/t21?,22-,23-,24-,26-,27+/m0/s1
InChIKeyNADIEJRTNKYEGN-UPVPDPAPSA-N
XLogP6.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 70355292) is (8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C=Cc1ccc(C[C@]23CCCCC2CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1.
What is the InChIKey of (8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is NADIEJRTNKYEGN-UPVPDPAPSA-N. The full InChI is InChI=1S/C27H36O/c1-3-19-7-9-20(10-8-19)18-27-16-5-4-6-21(27)11-12-22-23-13-14-25(28)26(23,2)17-15-24(22)27/h3,7-10,21-24H,1,4-6,11-18H2,2H3/t21?,22-,23-,24-,26-,27+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 376.58 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10-[(4-ethenylphenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 70355292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).