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

C20H32O2 — CID 67518439

IUPAC(8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CCC(CO)C(=O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C20H32O2/c1-19-10-3-4-16(19)15-8-7-14-6-5-13(12-21)18(22)20(14,2)17(15)9-11-19/h13-17,21H,3-12H2,1-2H3/t13?,14?,15-,16-,17-,19-,20-/m0/s1
InChIKeyPQXDZQJJLFVRQB-UHTBABGTSA-N
MW304.47 g/mol
LogP4.21
Rot. Bonds1

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

(8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one (PubChem CID 67518439) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
PubChem CID67518439
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CCC(CO)C(=O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C20H32O2/c1-19-10-3-4-16(19)15-8-7-14-6-5-13(12-21)18(22)20(14,2)17(15)9-11-19/h13-17,21H,3-12H2,1-2H3/t13?,14?,15-,16-,17-,19-,20-/m0/s1
InChIKeyPQXDZQJJLFVRQB-UHTBABGTSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one?
The IUPAC name of (8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one (CID 67518439) is (8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one.
What is the SMILES notation for (8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one?
The canonical SMILES for (8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one is C[C@@]12CCC[C@H]1[C@@H]1CCC3CCC(CO)C(=O)[C@]3(C)[C@H]1CC2.
What is the InChIKey of (8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one?
The InChIKey is PQXDZQJJLFVRQB-UHTBABGTSA-N. The full InChI is InChI=1S/C20H32O2/c1-19-10-3-4-16(19)15-8-7-14-6-5-13(12-21)18(22)20(14,2)17(15)9-11-19/h13-17,21H,3-12H2,1-2H3/t13?,14?,15-,16-,17-,19-,20-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one?
(8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one has a molecular weight of 304.47 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one is sourced from PubChem (CID 67518439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).