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

C19H24O2 — CID 123565276

IUPAC(3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3=C(CCC4C[C@@H](O)C=C[C@]34C)C1=CCC2=O
InChIInChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h5,7,9,12-13,20H,3-4,6,8,10-11H2,1-2H3/t12?,13-,18-,19-/m0/s1
InChIKeyGTHUMHDDLYDEQJ-DEGYBPMOSA-N
MW284.40 g/mol
LogP3.72
Rot. Bonds

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

(3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 123565276) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one
PubChem CID123565276
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3=C(CCC4C[C@@H](O)C=C[C@]34C)C1=CCC2=O
InChIInChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h5,7,9,12-13,20H,3-4,6,8,10-11H2,1-2H3/t12?,13-,18-,19-/m0/s1
InChIKeyGTHUMHDDLYDEQJ-DEGYBPMOSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one (CID 123565276) is (3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one is C[C@]12CCC3=C(CCC4C[C@@H](O)C=C[C@]34C)C1=CCC2=O.
What is the InChIKey of (3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is GTHUMHDDLYDEQJ-DEGYBPMOSA-N. The full InChI is InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h5,7,9,12-13,20H,3-4,6,8,10-11H2,1-2H3/t12?,13-,18-,19-/m0/s1.
What are the key properties of (3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one?
(3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 284.40 g/mol, XLogP of 3.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123565276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).