(8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol

C23H34O2 — CID 142090111

IUPAC(8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol
SMILESCCC[C@@]12CCc3cc(OC)ccc3C1(C)CC[C@]1(C)CC(O)CC12
InChIInChI=1S/C23H34O2/c1-5-9-23-10-8-16-13-18(25-4)6-7-19(16)22(23,3)12-11-21(2)15-17(24)14-20(21)23/h6-7,13,17,20,24H,5,8-12,14-15H2,1-4H3/t17?,20?,21-,22?,23+/m1/s1
InChIKeyJOWBJFWTRATPML-JZBUWDDVSA-N
MW342.52 g/mol
LogP5.26
Rot. Bonds3

About (8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol

(8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol (PubChem CID 142090111) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol.

Molecular Properties

Compound Name(8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol
PubChem CID142090111
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name(8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol
SMILESCCC[C@@]12CCc3cc(OC)ccc3C1(C)CC[C@]1(C)CC(O)CC12
InChIInChI=1S/C23H34O2/c1-5-9-23-10-8-16-13-18(25-4)6-7-19(16)22(23,3)12-11-21(2)15-17(24)14-20(21)23/h6-7,13,17,20,24H,5,8-12,14-15H2,1-4H3/t17?,20?,21-,22?,23+/m1/s1
InChIKeyJOWBJFWTRATPML-JZBUWDDVSA-N
XLogP5.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol with MolForge

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Related Compounds

(8S,13R,14S)-13-methyl-9-propyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 90910768
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
5-ethyl-2-methoxy-6-(4-methoxyphenyl)-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-ol
CID 68730786
3-fluoro-6-methoxy-3-methyl-1,2-dihydroindene
CID 84718386
(8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol
CID 10382650
(8S,9S,13R,14R,16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
CID 124936098
(1R,2R,11S,14S,15R)-7-methoxy-2,11,14-trimethylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraen-15-ol
CID 134906351
methyl 7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate
CID 122463537
6-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]
CID 82277020
2-(1-amino-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)ethanol
CID 65239684
7-methoxy-4-methyl-4-phenyl-2,3-dihydro-1H-naphthalene
CID 102291297
methyl 1-amino-5-methoxy-2,3-dihydroindene-1-carboxylate
CID 83910529

Frequently Asked Questions

What is the IUPAC name of (8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol?
The IUPAC name of (8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol (CID 142090111) is (8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol.
What is the SMILES notation for (8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol?
The canonical SMILES for (8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol is CCC[C@@]12CCc3cc(OC)ccc3C1(C)CC[C@]1(C)CC(O)CC12.
What is the InChIKey of (8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol?
The InChIKey is JOWBJFWTRATPML-JZBUWDDVSA-N. The full InChI is InChI=1S/C23H34O2/c1-5-9-23-10-8-16-13-18(25-4)6-7-19(16)22(23,3)12-11-21(2)15-17(24)14-20(21)23/h6-7,13,17,20,24H,5,8-12,14-15H2,1-4H3/t17?,20?,21-,22?,23+/m1/s1.
What are the key properties of (8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol?
(8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol has a molecular weight of 342.52 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13R)-3-methoxy-9,13-dimethyl-8-propyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 142090111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).