(8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

C21H28O2S — CID 91583489

IUPAC(8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESCC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)S)CC[C@@H]12
InChIInChI=1S/C21H28O2S/c1-12-11-21(3)13(10-18(12)22)4-5-14-15-6-7-17(19(23)24)20(15,2)9-8-16(14)21/h10-11,14-17H,4-9H2,1-3H3,(H,23,24)/t14-,15-,16-,17?,20-,21-/m0/s1
InChIKeyJAUKMKANZFHLGG-HYGUSNFJSA-N
MW344.52 g/mol
LogP4.76
Rot. Bonds1

About (8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

(8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 91583489) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
PubChem CID91583489
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name(8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESCC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)S)CC[C@@H]12
InChIInChI=1S/C21H28O2S/c1-12-11-21(3)13(10-18(12)22)4-5-14-15-6-7-17(19(23)24)20(15,2)9-8-16(14)21/h10-11,14-17H,4-9H2,1-3H3,(H,23,24)/t14-,15-,16-,17?,20-,21-/m0/s1
InChIKeyJAUKMKANZFHLGG-HYGUSNFJSA-N
XLogP4.76
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid with MolForge

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Related Compounds

(8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 90768437
(1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid
CID 88745213
(8S,9S,10R,13S,14S,17S)-17-acetyl-1,2,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70447258
(8S,9S,10R,13S,14S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154418097
17-but-1-en-2-yl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methanol
CID 142421265
(10R,13S,17S)-10,13-dimethyl-17-penta-2,3-dien-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54258711
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67730329
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl] 2-methylpropanoate
CID 141078510

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The IUPAC name of (8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 91583489) is (8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.
What is the SMILES notation for (8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The canonical SMILES for (8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)S)CC[C@@H]12.
What is the InChIKey of (8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The InChIKey is JAUKMKANZFHLGG-HYGUSNFJSA-N. The full InChI is InChI=1S/C21H28O2S/c1-12-11-21(3)13(10-18(12)22)4-5-14-15-6-7-17(19(23)24)20(15,2)9-8-16(14)21/h10-11,14-17H,4-9H2,1-3H3,(H,23,24)/t14-,15-,16-,17?,20-,21-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
(8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 344.52 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 91583489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).