(13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one

C18H18O2 — CID 27234257

IUPAC(13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@]12CCC3=C(CCc4cc(O)ccc43)C1=CCC2=O
InChIInChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5-6,10,19H,2,4,7-9H2,1H3/t18-/m1/s1
InChIKeyKGXSTJRDEGIHOS-GOSISDBHSA-N
MW266.34 g/mol
LogP3.79
Rot. Bonds

About (13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one

(13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 27234257) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID27234257
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name(13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@]12CCC3=C(CCc4cc(O)ccc43)C1=CCC2=O
InChIInChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5-6,10,19H,2,4,7-9H2,1H3/t18-/m1/s1
InChIKeyKGXSTJRDEGIHOS-GOSISDBHSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one (CID 27234257) is (13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@@]12CCC3=C(CCc4cc(O)ccc43)C1=CCC2=O.
What is the InChIKey of (13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is KGXSTJRDEGIHOS-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5-6,10,19H,2,4,7-9H2,1H3/t18-/m1/s1.
What are the key properties of (13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one?
(13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 266.34 g/mol, XLogP of 3.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 27234257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).