(8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one

C18H22O2 — CID 91363505

IUPAC(8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one
SMILESC[C@]12C=CC3=C4CC(=O)C(O)C=C4CC[C@H]3[C@@H]1CCC2
InChIInChI=1S/C18H22O2/c1-18-7-2-3-15(18)13-5-4-11-9-16(19)17(20)10-14(11)12(13)6-8-18/h6,8-9,13,15-16,19H,2-5,7,10H2,1H3/t13-,15+,16?,18+/m1/s1
InChIKeyOAMQZJOXLJNLNU-CXOCTCDYSA-N
MW270.37 g/mol
LogP3.33
Rot. Bonds

About (8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one

(8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one (PubChem CID 91363505) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one.

Molecular Properties

Compound Name(8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one
PubChem CID91363505
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one
SMILESC[C@]12C=CC3=C4CC(=O)C(O)C=C4CC[C@H]3[C@@H]1CCC2
InChIInChI=1S/C18H22O2/c1-18-7-2-3-15(18)13-5-4-11-9-16(19)17(20)10-14(11)12(13)6-8-18/h6,8-9,13,15-16,19H,2-5,7,10H2,1H3/t13-,15+,16?,18+/m1/s1
InChIKeyOAMQZJOXLJNLNU-CXOCTCDYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one?
The IUPAC name of (8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one (CID 91363505) is (8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one.
What is the SMILES notation for (8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one?
The canonical SMILES for (8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one is C[C@]12C=CC3=C4CC(=O)C(O)C=C4CC[C@H]3[C@@H]1CCC2.
What is the InChIKey of (8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one?
The InChIKey is OAMQZJOXLJNLNU-CXOCTCDYSA-N. The full InChI is InChI=1S/C18H22O2/c1-18-7-2-3-15(18)13-5-4-11-9-16(19)17(20)10-14(11)12(13)6-8-18/h6,8-9,13,15-16,19H,2-5,7,10H2,1H3/t13-,15+,16?,18+/m1/s1.
What are the key properties of (8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one?
(8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one has a molecular weight of 270.37 g/mol, XLogP of 3.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S)-3-hydroxy-13-methyl-3,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-one is sourced from PubChem (CID 91363505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).