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

C23H32O2 — CID 57171514

IUPAC(8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one
SMILESC=C1CCCO[C@@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C
InChIInChI=1S/C23H32O2/c1-15-4-3-13-25-23(15)12-10-21-20-7-5-16-14-17(24)6-8-18(16)19(20)9-11-22(21,23)2/h14,18-21H,1,3-13H2,2H3/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyFSIDQEGWZPXRTC-GOMYTPFNSA-N
MW340.51 g/mol
LogP5.23
Rot. Bonds

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

(8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one (PubChem CID 57171514) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one
PubChem CID57171514
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one
SMILESC=C1CCCO[C@@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C
InChIInChI=1S/C23H32O2/c1-15-4-3-13-25-23(15)12-10-21-20-7-5-16-14-17(24)6-8-18(16)19(20)9-11-22(21,23)2/h14,18-21H,1,3-13H2,2H3/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyFSIDQEGWZPXRTC-GOMYTPFNSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-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,9S,10R,13S,14S,17R)-3'-(chloromethylidene)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 57324313
(5'R,8R,9S,10R,13S,14S,17S)-5',13-dimethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3,3'-dione
CID 101105926
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393
13,17-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91511647
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
(8R,9S,10R,13S,14R,17S)-17-hydroxy-17-[4-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125125214
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146676005
(8R,9S,10R,13S,14S,17R)-17-[(2R)-but-3-en-2-yl]-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56840829

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one (CID 57171514) is (8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one is C=C1CCCO[C@@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one?
The InChIKey is FSIDQEGWZPXRTC-GOMYTPFNSA-N. The full InChI is InChI=1S/C23H32O2/c1-15-4-3-13-25-23(15)12-10-21-20-7-5-16-14-17(24)6-8-18(16)19(20)9-11-22(21,23)2/h14,18-21H,1,3-13H2,2H3/t18-,19+,20+,21-,22-,23-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one?
(8R,9S,10R,13S,14S,17S)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one has a molecular weight of 340.51 g/mol, XLogP of 5.23, 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)-13-methyl-3'-methylidenespiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxane]-3-one is sourced from PubChem (CID 57171514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).