(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one

C18H20O3 — CID 57366932

IUPAC(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C=C[C@H]3[C@@H]1CC(=O)C2O
InChIInChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h2-5,8,13-15,17,19,21H,6-7,9H2,1H3/t13-,14-,15+,17?,18+/m1/s1
InChIKeyGFHGDTNIZVWTKU-AUVIEDASSA-N
MW284.35 g/mol
LogP2.87
Rot. Bonds

About (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one

(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one (PubChem CID 57366932) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one
PubChem CID57366932
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C=C[C@H]3[C@@H]1CC(=O)C2O
InChIInChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h2-5,8,13-15,17,19,21H,6-7,9H2,1H3/t13-,14-,15+,17?,18+/m1/s1
InChIKeyGFHGDTNIZVWTKU-AUVIEDASSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(8S,9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
CID 11890566
(8S,9S,13R,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
CID 11861310
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-one
CID 22294729
17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol
CID 12960335
17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol
CID 22958136
3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-one;(16S)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(16R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 159860982
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
CID 70558863
(8R,9R,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 11876960
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
(3S,4S,5S,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-4-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 90344374
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione
CID 154289934

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one?
The IUPAC name of (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one (CID 57366932) is (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one?
The canonical SMILES for (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one is C[C@]12CC[C@@H]3c4ccc(O)cc4C=C[C@H]3[C@@H]1CC(=O)C2O.
What is the InChIKey of (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one?
The InChIKey is GFHGDTNIZVWTKU-AUVIEDASSA-N. The full InChI is InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h2-5,8,13-15,17,19,21H,6-7,9H2,1H3/t13-,14-,15+,17?,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one?
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one has a molecular weight of 284.35 g/mol, XLogP of 2.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 57366932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).