[(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate

C25H31NO4S — CID 68901930

IUPAC[(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1C(=O)OC1C(C)C[C@H]2[C@@H]3CCC4=CC(O)=CC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H31NO4S/c1-13-9-19-17-6-5-15-10-16(27)11-20(28)25(15,4)18(17)7-8-24(19,3)22(13)30-23(29)21-14(2)26-12-31-21/h10-13,17-19,22,27H,5-9H2,1-4H3/t13?,17-,18+,19+,22?,24+,25+/m1/s1
InChIKeyKQYOCFDFSRTFMF-WTLFGESASA-N
MW441.59 g/mol
LogP5.42
Rot. Bonds2

About [(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate

[(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 68901930) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate
PubChem CID68901930
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name[(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ncsc1C(=O)OC1C(C)C[C@H]2[C@@H]3CCC4=CC(O)=CC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H31NO4S/c1-13-9-19-17-6-5-15-10-16(27)11-20(28)25(15,4)18(17)7-8-24(19,3)22(13)30-23(29)21-14(2)26-12-31-21/h10-13,17-19,22,27H,5-9H2,1-4H3/t13?,17-,18+,19+,22?,24+,25+/m1/s1
InChIKeyKQYOCFDFSRTFMF-WTLFGESASA-N
XLogP5.42
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,16R)-3-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 69116978
[(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
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
[(8R,9S,10S,13S,14S,16R,17R)-2-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 66613375
(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 154292859
(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
2-[(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetic acid
CID 70235412
(8S,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyphenyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-one
CID 70557029
(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
(16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89166122
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,11S,13S,14S,16R,17S)-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67134090

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate (CID 68901930) is [(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate is Cc1ncsc1C(=O)OC1C(C)C[C@H]2[C@@H]3CCC4=CC(O)=CC(=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is KQYOCFDFSRTFMF-WTLFGESASA-N. The full InChI is InChI=1S/C25H31NO4S/c1-13-9-19-17-6-5-15-10-16(27)11-20(28)25(15,4)18(17)7-8-24(19,3)22(13)30-23(29)21-14(2)26-12-31-21/h10-13,17-19,22,27H,5-9H2,1-4H3/t13?,17-,18+,19+,22?,24+,25+/m1/s1.
What are the key properties of [(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate?
[(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 441.59 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68901930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).