(3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one

C20H30OS — CID 11872974

IUPAC(3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one
SMILESC[C@]12CC[C@@]3(CS3)C[C@H]1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H30OS/c1-18-9-10-20(12-22-20)11-13(18)3-4-14-15-5-6-17(21)19(15,2)8-7-16(14)18/h13-16H,3-12H2,1-2H3/t13-,14-,15-,16+,18+,19+,20+/m1/s1
InChIKeyKSPZUKSBROMILS-QPQQWRKNSA-N
MW318.53 g/mol
LogP5.08
Rot. Bonds

About (3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one

(3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one (PubChem CID 11872974) has the molecular formula C20H30OS and a molecular weight of 318.53 g/mol. Its IUPAC name is (3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one.

Molecular Properties

Compound Name(3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one
PubChem CID11872974
Molecular FormulaC20H30OS
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name(3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one
SMILESC[C@]12CC[C@@]3(CS3)C[C@H]1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H30OS/c1-18-9-10-20(12-22-20)11-13(18)3-4-14-15-5-6-17(21)19(15,2)8-7-16(14)18/h13-16H,3-12H2,1-2H3/t13-,14-,15-,16+,18+,19+,20+/m1/s1
InChIKeyKSPZUKSBROMILS-QPQQWRKNSA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one with MolForge

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(3R,5S,8R,9S,10S,13S,14S)-3-fluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 69397893
(5'S,8'R,9'S,10'R,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11867895
(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one
CID 151936429
3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 561925
(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 168879000
(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 7056542
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4'-oxetane]-2',17-dione
CID 11809684
(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11868836
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
CID 124902285
CID 124902285

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one?
The IUPAC name of (3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one (CID 11872974) is (3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one.
What is the SMILES notation for (3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one?
The canonical SMILES for (3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one is C[C@]12CC[C@@]3(CS3)C[C@H]1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one?
The InChIKey is KSPZUKSBROMILS-QPQQWRKNSA-N. The full InChI is InChI=1S/C20H30OS/c1-18-9-10-20(12-22-20)11-13(18)3-4-14-15-5-6-17(21)19(15,2)8-7-16(14)18/h13-16H,3-12H2,1-2H3/t13-,14-,15-,16+,18+,19+,20+/m1/s1.
What are the key properties of (3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one?
(3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one has a molecular weight of 318.53 g/mol, XLogP of 5.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one is sourced from PubChem (CID 11872974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).