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

C19H28O2S — CID 87709538

IUPAC(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
SMILESC[C@]12CC[C@H](S)CC1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H28O2S/c1-18-7-5-11(22)9-15(18)16(20)10-12-13-3-4-17(21)19(13,2)8-6-14(12)18/h11-15,22H,3-10H2,1-2H3/t11-,12-,13-,14-,15?,18+,19-/m0/s1
InChIKeyJNDMGXJBLVGMLZ-SGLQGMHTSA-N
MW320.50 g/mol
LogP4.08
Rot. Bonds

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

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (PubChem CID 87709538) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
PubChem CID87709538
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
SMILESC[C@]12CC[C@H](S)CC1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H28O2S/c1-18-7-5-11(22)9-15(18)16(20)10-12-13-3-4-17(21)19(13,2)8-6-14(12)18/h11-15,22H,3-10H2,1-2H3/t11-,12-,13-,14-,15?,18+,19-/m0/s1
InChIKeyJNDMGXJBLVGMLZ-SGLQGMHTSA-N
XLogP4.08
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Related Compounds

(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
(8R,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 91236783
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54293508
(3R,8R,9S,10R,13S,14S)-3-[(Z)-2-(azetidin-3-yl)ethenyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 69014127
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 101359898
(8R,9R,10R,13S,14S)-3-(4-aminobut-2-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 69134019
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-amino-2-methylpropanoate;hydrochloride
CID 69133933
[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-aminoethyl)carbamate
CID 69134082
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(Z)-2-piperidin-4-ylethenyl]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;formic acid
CID 69072832
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione
CID 68729179

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (CID 87709538) is (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is C[C@]12CC[C@H](S)CC1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The InChIKey is JNDMGXJBLVGMLZ-SGLQGMHTSA-N. The full InChI is InChI=1S/C19H28O2S/c1-18-7-5-11(22)9-15(18)16(20)10-12-13-3-4-17(21)19(13,2)8-6-14(12)18/h11-15,22H,3-10H2,1-2H3/t11-,12-,13-,14-,15?,18+,19-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione has a molecular weight of 320.50 g/mol, XLogP of 4.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is sourced from PubChem (CID 87709538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).