(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid

C20H28OS — CID 18645228

IUPAC(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid
SMILESC[C@@]12CCCC1C1CC=C3C=C(C(=O)S)CC[C@]3(C)C1CC2
InChIInChI=1S/C20H28OS/c1-19-9-3-4-16(19)15-6-5-14-12-13(18(21)22)7-11-20(14,2)17(15)8-10-19/h5,12,15-17H,3-4,6-11H2,1-2H3,(H,21,22)/t15?,16?,17?,19-,20-/m0/s1
InChIKeyOPTYJENMZTULCV-GTSVPISWSA-N
MW316.51 g/mol
LogP5.33
Rot. Bonds1

About (10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid

(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid (PubChem CID 18645228) has the molecular formula C20H28OS and a molecular weight of 316.51 g/mol. Its IUPAC name is (10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid.

Molecular Properties

Compound Name(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid
PubChem CID18645228
Molecular FormulaC20H28OS
Molecular Weight316.51 g/mol
Exact Mass316.19
IUPAC Name(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid
SMILESC[C@@]12CCCC1C1CC=C3C=C(C(=O)S)CC[C@]3(C)C1CC2
InChIInChI=1S/C20H28OS/c1-19-9-3-4-16(19)15-6-5-14-12-13(18(21)22)7-11-20(14,2)17(15)8-10-19/h5,12,15-17H,3-4,6-11H2,1-2H3,(H,21,22)/t15?,16?,17?,19-,20-/m0/s1
InChIKeyOPTYJENMZTULCV-GTSVPISWSA-N
XLogP5.33
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid with MolForge

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Related Compounds

(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 174381888
[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 54274637
(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 22842444
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
(8R,9R,10R,13R,14R)-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124912176
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carboxylic acid
CID 57238424
(1R,8S,9S,10S,13S,14S)-1-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 126617912
(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868906
(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868904
(3S,13R,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122130772

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid?
The IUPAC name of (10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid (CID 18645228) is (10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid.
What is the SMILES notation for (10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid?
The canonical SMILES for (10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid is C[C@@]12CCCC1C1CC=C3C=C(C(=O)S)CC[C@]3(C)C1CC2.
What is the InChIKey of (10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid?
The InChIKey is OPTYJENMZTULCV-GTSVPISWSA-N. The full InChI is InChI=1S/C20H28OS/c1-19-9-3-4-16(19)15-6-5-14-12-13(18(21)22)7-11-20(14,2)17(15)8-10-19/h5,12,15-17H,3-4,6-11H2,1-2H3,(H,21,22)/t15?,16?,17?,19-,20-/m0/s1.
What are the key properties of (10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid?
(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid has a molecular weight of 316.51 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid is sourced from PubChem (CID 18645228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).