(8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one

C21H30O2 — CID 141161315

IUPAC(8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one
SMILESC[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CC(=O)O1
InChIInChI=1S/C21H30O2/c1-19-10-4-3-5-14(19)6-7-15-16(19)8-11-20(2)17(15)9-12-21(20)13-18(22)23-21/h5,15-17H,3-4,6-13H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKeyBNMPVVXRWPSHIQ-OBQKJFGGSA-N
MW314.47 g/mol
LogP5.03
Rot. Bonds

About (8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one

(8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one (PubChem CID 141161315) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one
PubChem CID141161315
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one
SMILESC[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CC(=O)O1
InChIInChI=1S/C21H30O2/c1-19-10-4-3-5-14(19)6-7-15-16(19)8-11-20(2)17(15)9-12-21(20)13-18(22)23-21/h5,15-17H,3-4,6-13H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKeyBNMPVVXRWPSHIQ-OBQKJFGGSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67024803
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7076287
(10R,13S,17S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 18594033
(8R,9S,10S,13R,14R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 11888958
(8R,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 25112725
5-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 56609210
5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 67108735
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]furan
CID 57227002
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 152652399
(8S,9S,10R,13S,14R)-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 141221987
CID 10788189
CID 10788189

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one (CID 141161315) is (8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one is C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CC(=O)O1.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one?
The InChIKey is BNMPVVXRWPSHIQ-OBQKJFGGSA-N. The full InChI is InChI=1S/C21H30O2/c1-19-10-4-3-5-14(19)6-7-15-16(19)8-11-20(2)17(15)9-12-21(20)13-18(22)23-21/h5,15-17H,3-4,6-13H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one?
(8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one has a molecular weight of 314.47 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,4'-oxetane]-2'-one is sourced from PubChem (CID 141161315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).