(8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

C21H28O3S — CID 123293149

IUPAC(8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)C1C(=O)S
InChIInChI=1S/C21H28O3S/c1-11-8-16-14-5-4-12-9-13(22)10-17(23)21(12,3)15(14)6-7-20(16,2)18(11)19(24)25/h9,11,14-16,18H,4-8,10H2,1-3H3,(H,24,25)/t11-,14-,15+,16+,18?,20+,21+/m1/s1
InChIKeyBMMIIVKCBLOCQF-JCWYQRACSA-N
MW360.52 g/mol
LogP4.02
Rot. Bonds1

About (8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

(8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 123293149) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
PubChem CID123293149
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name(8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)C1C(=O)S
InChIInChI=1S/C21H28O3S/c1-11-8-16-14-5-4-12-9-13(22)10-17(23)21(12,3)15(14)6-7-20(16,2)18(11)19(24)25/h9,11,14-16,18H,4-8,10H2,1-3H3,(H,24,25)/t11-,14-,15+,16+,18?,20+,21+/m1/s1
InChIKeyBMMIIVKCBLOCQF-JCWYQRACSA-N
XLogP4.02
TPSA51.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(8S,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 123862203
(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 87549341
(8S,9R,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872193
(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione
CID 68913225
(8S,9S,10R,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67780269
10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 77166755
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(hydroxymethylidene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70601187
N-hexyl-2-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetamide
CID 70558401
(8S,9S,10R,13S,14S,17R)-17-acetyl-16-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 148549931
(8S,9S,10R,13S,14S,16R,17S)-2,3-dihydroxy-10,13,16-trimethyl-17-(1-phenoxyethenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 70400969
(16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89166122
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-16-sulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154385487

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The IUPAC name of (8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 123293149) is (8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-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,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The canonical SMILES for (8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC(=O)[C@]4(C)[C@H]3CC[C@]2(C)C1C(=O)S.
What is the InChIKey of (8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The InChIKey is BMMIIVKCBLOCQF-JCWYQRACSA-N. The full InChI is InChI=1S/C21H28O3S/c1-11-8-16-14-5-4-12-9-13(22)10-17(23)21(12,3)15(14)6-7-20(16,2)18(11)19(24)25/h9,11,14-16,18H,4-8,10H2,1-3H3,(H,24,25)/t11-,14-,15+,16+,18?,20+,21+/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
(8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 360.52 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 123293149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).