(8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one

C19H28O2 — CID 175008749

IUPAC(8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCCC(O)[C@@]43C)C1=CCC2=O
InChIInChI=1S/C19H28O2/c1-18-11-10-15-13(14(18)8-9-16(18)20)7-6-12-4-3-5-17(21)19(12,15)2/h8,12-13,15,17,21H,3-7,9-11H2,1-2H3/t12?,13-,15-,17?,18-,19-/m0/s1
InChIKeyKOFUKFPWTUBPTG-JIEJCRKJSA-N
MW288.43 g/mol
LogP3.88
Rot. Bonds

About (8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 175008749) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID175008749
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCCC(O)[C@@]43C)C1=CCC2=O
InChIInChI=1S/C19H28O2/c1-18-11-10-15-13(14(18)8-9-16(18)20)7-6-12-4-3-5-17(21)19(12,15)2/h8,12-13,15,17,21H,3-7,9-11H2,1-2H3/t12?,13-,15-,17?,18-,19-/m0/s1
InChIKeyKOFUKFPWTUBPTG-JIEJCRKJSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 175008749) is (8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H]3[C@@H](CCC4CCCC(O)[C@@]43C)C1=CCC2=O.
What is the InChIKey of (8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is KOFUKFPWTUBPTG-JIEJCRKJSA-N. The full InChI is InChI=1S/C19H28O2/c1-18-11-10-15-13(14(18)8-9-16(18)20)7-6-12-4-3-5-17(21)19(12,15)2/h8,12-13,15,17,21H,3-7,9-11H2,1-2H3/t12?,13-,15-,17?,18-,19-/m0/s1.
What are the key properties of (8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 288.43 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S)-1-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 175008749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).