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

C18H22O2 — CID 162477430

IUPAC(3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C=CC3=C4CC[C@H](O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,12,15-16,19H,2-7H2,1H3/t12-,15+,16-,18-/m0/s1
InChIKeyGRQRGWQUCGCRIF-AWOKKLPBSA-N
MW270.37 g/mol
LogP3.33
Rot. Bonds

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

(3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 162477430) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID162477430
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C=CC3=C4CC[C@H](O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,12,15-16,19H,2-7H2,1H3/t12-,15+,16-,18-/m0/s1
InChIKeyGRQRGWQUCGCRIF-AWOKKLPBSA-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 (3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one (CID 162477430) is (3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12C=CC3=C4CC[C@H](O)C=C4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is GRQRGWQUCGCRIF-AWOKKLPBSA-N. The full InChI is InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,12,15-16,19H,2-7H2,1H3/t12-,15+,16-,18-/m0/s1.
What are the key properties of (3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one?
(3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-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 (3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 162477430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).