(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol

C20H32S — CID 141192428

IUPAC(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol
SMILESC=C1C[C@H]2[C@@H]3CCC[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](S)CC12
InChIInChI=1S/C20H32S/c1-13-11-15-16-5-4-8-19(16,2)9-7-17(15)20(3)10-6-14(21)12-18(13)20/h14-18,21H,1,4-12H2,2-3H3/t14-,15+,16+,17+,18?,19+,20-/m1/s1
InChIKeyCJBDYGWBPKTDPB-LMMYPSSLSA-N
MW304.54 g/mol
LogP5.88
Rot. Bonds

About (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol

(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol (PubChem CID 141192428) has the molecular formula C20H32S and a molecular weight of 304.54 g/mol. Its IUPAC name is (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol.

Molecular Properties

Compound Name(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol
PubChem CID141192428
Molecular FormulaC20H32S
Molecular Weight304.54 g/mol
Exact Mass304.22
IUPAC Name(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol
SMILESC=C1C[C@H]2[C@@H]3CCC[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](S)CC12
InChIInChI=1S/C20H32S/c1-13-11-15-16-5-4-8-19(16,2)9-7-17(15)20(3)10-6-14(21)12-18(13)20/h14-18,21H,1,4-12H2,2-3H3/t14-,15+,16+,17+,18?,19+,20-/m1/s1
InChIKeyCJBDYGWBPKTDPB-LMMYPSSLSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol with MolForge

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Related Compounds

(5S,8S,9S,10S,13R,14R)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 125028459
(5S)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 45043847
(NZ)-N-[(5S,8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 20845286
(3S,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride
CID 86582927
3-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 123606808
(5S,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 102239951
(5S,9S,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144770420
3-hydroxy-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 72988485
(3S,5R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11507738
[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanol
CID 174877315
(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
(5S,8R,10R,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90350243

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol?
The IUPAC name of (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol (CID 141192428) is (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol.
What is the SMILES notation for (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol?
The canonical SMILES for (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol is C=C1C[C@H]2[C@@H]3CCC[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](S)CC12.
What is the InChIKey of (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol?
The InChIKey is CJBDYGWBPKTDPB-LMMYPSSLSA-N. The full InChI is InChI=1S/C20H32S/c1-13-11-15-16-5-4-8-19(16,2)9-7-17(15)20(3)10-6-14(21)12-18(13)20/h14-18,21H,1,4-12H2,2-3H3/t14-,15+,16+,17+,18?,19+,20-/m1/s1.
What are the key properties of (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol?
(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol has a molecular weight of 304.54 g/mol, XLogP of 5.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol is sourced from PubChem (CID 141192428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).