(7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C23H32O3S — CID 91596773

IUPAC(7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCSC1C=C2CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12
InChIInChI=1S/C23H32O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h13,16-18,20H,4-12H2,1-3H3
InChIKeyWRJYIPKBEJIIHN-UHFFFAOYSA-N
MW388.57 g/mol
LogP4.94
Rot. Bonds1

About (7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

(7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 91596773) has the molecular formula C23H32O3S and a molecular weight of 388.57 g/mol. Its IUPAC name is (7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID91596773
Molecular FormulaC23H32O3S
Molecular Weight388.57 g/mol
Exact Mass388.21
IUPAC Name(7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCSC1C=C2CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12
InChIInChI=1S/C23H32O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h13,16-18,20H,4-12H2,1-3H3
InChIKeyWRJYIPKBEJIIHN-UHFFFAOYSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione with MolForge

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Related Compounds

S-[(13R,14S)-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90878891
methyl 11-methoxy-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 91383914
(7S)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 58022642
(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 154701382
methyl N-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]carbamate
CID 90679212
S-[(9R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90660429
S-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 53485777
S-[(3S,7R,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 132580899
S-[(7R,10S,13S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90923031
(10S,13S,17R)-7-acetyl-10,13-dimethylspiro[2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 91147800
(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
(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

Frequently Asked Questions

What is the IUPAC name of (7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of (7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 91596773) is (7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for (7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for (7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is CSC1C=C2CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12.
What is the InChIKey of (7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is WRJYIPKBEJIIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3S/c1-21-8-4-15(24)12-14(21)13-18(27-3)20-16(21)5-9-22(2)17(20)6-10-23(22)11-7-19(25)26-23/h13,16-18,20H,4-12H2,1-3H3.
What are the key properties of (7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
(7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 388.57 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 91596773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).