(15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one

C23H32O3 — CID 143827899

IUPAC(15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
SMILESCOC1=CC2=CCC3C(CCC4(C)C3C(C)CC43CCC(=O)O3)C2CC1
InChIInChI=1S/C23H32O3/c1-14-13-23(11-9-20(24)26-23)22(2)10-8-18-17-7-5-16(25-3)12-15(17)4-6-19(18)21(14)22/h4,12,14,17-19,21H,5-11,13H2,1-3H3
InChIKeyBBVYEGVMJWTXJL-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.02
Rot. Bonds1

About (15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one

(15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one (PubChem CID 143827899) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
PubChem CID143827899
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
SMILESCOC1=CC2=CCC3C(CCC4(C)C3C(C)CC43CCC(=O)O3)C2CC1
InChIInChI=1S/C23H32O3/c1-14-13-23(11-9-20(24)26-23)22(2)10-8-18-17-7-5-16(25-3)12-15(17)4-6-19(18)21(14)22/h4,12,14,17-19,21H,5-11,13H2,1-3H3
InChIKeyBBVYEGVMJWTXJL-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one with MolForge

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Related Compounds

(3S,5S,7S,11R)-6-(hydroxymethyl)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol
CID 163463661
[(8R,9S,10R,13S,14S,17R)-17-acetyl-3-methoxy-13-methyl-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 155426709
[(10R,13S)-3-methoxy-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 142104907
(13S,15R,16R,17S)-13,15,16-trimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 163806147
3',7'-dimethyl-14'-pyrrolidin-1-ylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-2-one
CID 143827954
(10R,13S,17R)-13-methyl-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 88984992
1-[(8R,9S,10R,13S,14S,16R,17S)-16-ethyl-3-methoxy-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 10937244
(1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one
CID 10883074
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CID 67546891
[(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 125124475
(8R,13S,17R)-13-ethyl-17-ethynyl-3-methoxy-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ol
CID 118982456
(8R,13S)-13-ethyl-17-ethynyl-3-methoxy-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ol
CID 118946178

Frequently Asked Questions

What is the IUPAC name of (15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one?
The IUPAC name of (15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one (CID 143827899) is (15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one.
What is the SMILES notation for (15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one?
The canonical SMILES for (15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one is COC1=CC2=CCC3C(CCC4(C)C3C(C)CC43CCC(=O)O3)C2CC1.
What is the InChIKey of (15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one?
The InChIKey is BBVYEGVMJWTXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-14-13-23(11-9-20(24)26-23)22(2)10-8-18-17-7-5-16(25-3)12-15(17)4-6-19(18)21(14)22/h4,12,14,17-19,21H,5-11,13H2,1-3H3.
What are the key properties of (15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one?
(15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one has a molecular weight of 356.51 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-3-methoxy-13,15-dimethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one is sourced from PubChem (CID 143827899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).