(8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C18H22O3 — CID 177124155

IUPAC(8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2(O)O
InChIInChI=1S/C18H22O3/c1-17-8-6-14-13-5-3-12(19)10-11(13)2-4-15(14)16(17)7-9-18(17,20)21/h6,8,10,15-16,20-21H,2-5,7,9H2,1H3/t15-,16+,17+/m1/s1
InChIKeyGZUUTLVKVFPEOZ-IKGGRYGDSA-N
MW286.37 g/mol
LogP2.65
Rot. Bonds

About (8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 177124155) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID177124155
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2(O)O
InChIInChI=1S/C18H22O3/c1-17-8-6-14-13-5-3-12(19)10-11(13)2-4-15(14)16(17)7-9-18(17,20)21/h6,8,10,15-16,20-21H,2-5,7,9H2,1H3/t15-,16+,17+/m1/s1
InChIKeyGZUUTLVKVFPEOZ-IKGGRYGDSA-N
XLogP2.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 13313
(13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 174178247
(8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one
CID 90475759
(13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 163367279
(8R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13041692
17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4092426
(8R,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124514474
CID 174008770
CID 174008770
[(8S,13S,14R,17S)-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7093702
(8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70348629
(1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one
CID 70136489
(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57495136

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 177124155) is (8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2(O)O.
What is the InChIKey of (8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GZUUTLVKVFPEOZ-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H22O3/c1-17-8-6-14-13-5-3-12(19)10-11(13)2-4-15(14)16(17)7-9-18(17,20)21/h6,8,10,15-16,20-21H,2-5,7,9H2,1H3/t15-,16+,17+/m1/s1.
What are the key properties of (8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 286.37 g/mol, XLogP of 2.65, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 177124155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).