(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

C22H30O3 — CID 101105926

IUPAC(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
SMILESC[C@@H]1CC(=O)[C@@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@@]32C)O1
InChIInChI=1S/C22H30O3/c1-13-11-20(24)22(25-13)10-8-19-18-5-3-14-12-15(23)4-6-16(14)17(18)7-9-21(19,22)2/h12-13,16-19H,3-11H2,1-2H3/t13-,16+,17-,18-,19+,21+,22-/m1/s1
InChIKeyDVHOGWHHGFIZCL-XFXQXPGMSA-N
MW342.48 g/mol
LogP4.24
Rot. Bonds

About (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

(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 (PubChem CID 101105926) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101105926
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(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
SMILESC[C@@H]1CC(=O)[C@@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@@]32C)O1
InChIInChI=1S/C22H30O3/c1-13-11-20(24)22(25-13)10-8-19-18-5-3-14-12-15(23)4-6-16(14)17(18)7-9-21(19,22)2/h12-13,16-19H,3-11H2,1-2H3/t13-,16+,17-,18-,19+,21+,22-/m1/s1
InChIKeyDVHOGWHHGFIZCL-XFXQXPGMSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 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,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
(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
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,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
(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,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(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
13-methyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 162978922
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(2-iodoethynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70475653

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC(=O)[C@@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@@]32C)O1.
What is the InChIKey of (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?
The InChIKey is DVHOGWHHGFIZCL-XFXQXPGMSA-N. The full InChI is InChI=1S/C22H30O3/c1-13-11-20(24)22(25-13)10-8-19-18-5-3-14-12-15(23)4-6-16(14)17(18)7-9-21(19,22)2/h12-13,16-19H,3-11H2,1-2H3/t13-,16+,17-,18-,19+,21+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 342.48 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101105926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).