(13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one

C18H16O2 — CID 121232404

IUPAC(13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC=c3c(ccc4cc(O)ccc34)=C1CCC2=O
InChIInChI=1S/C18H16O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,8,10,19H,6-7,9H2,1H3/t18-/m0/s1
InChIKeyNJARQHYUYQVKFI-SFHVURJKSA-N
MW264.32 g/mol
LogP2.25
Rot. Bonds

About (13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one

(13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one (PubChem CID 121232404) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is (13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one
PubChem CID121232404
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name(13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC=c3c(ccc4cc(O)ccc34)=C1CCC2=O
InChIInChI=1S/C18H16O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,8,10,19H,6-7,9H2,1H3/t18-/m0/s1
InChIKeyNJARQHYUYQVKFI-SFHVURJKSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one (CID 121232404) is (13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one is C[C@]12CC=c3c(ccc4cc(O)ccc34)=C1CCC2=O.
What is the InChIKey of (13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one?
The InChIKey is NJARQHYUYQVKFI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,8,10,19H,6-7,9H2,1H3/t18-/m0/s1.
What are the key properties of (13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one?
(13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one has a molecular weight of 264.32 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3-hydroxy-13-methyl-15,16-dihydro-12H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 121232404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).