[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C26H36O4 — CID 99571675

IUPAC[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4cccc(=O)o4)CC[C@@H]32)C1
InChIInChI=1S/C26H36O4/c1-16(27)29-18-11-13-25(2)17(15-18)7-8-19-20-9-10-22(23-5-4-6-24(28)30-23)26(20,3)14-12-21(19)25/h4-6,17-22H,7-15H2,1-3H3/t17-,18+,19+,20+,21+,22-,25+,26+/m1/s1
InChIKeyNJSXEKDLWSSOHT-QHKUEKRWSA-N
MW412.57 g/mol
LogP5.70
Rot. Bonds2

About [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 99571675) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID99571675
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4cccc(=O)o4)CC[C@@H]32)C1
InChIInChI=1S/C26H36O4/c1-16(27)29-18-11-13-25(2)17(15-18)7-8-19-20-9-10-22(23-5-4-6-24(28)30-23)26(20,3)14-12-21(19)25/h4-6,17-22H,7-15H2,1-3H3/t17-,18+,19+,20+,21+,22-,25+,26+/m1/s1
InChIKeyNJSXEKDLWSSOHT-QHKUEKRWSA-N
XLogP5.70
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 59429270
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154127885
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
[(3S,5R,8R,9R,10S,13S,14S,16R)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029823
[(3S,5R,8S,9R,10S,13S,14S,16R)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029822
(4a,6a,8-trimethyl-7-oxo-2,3,4,4b,5,6,10,10a,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl) acetate
CID 557725
(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 74051506
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944035
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555
[(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate
CID 59429258

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 99571675) is [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4cccc(=O)o4)CC[C@@H]32)C1.
What is the InChIKey of [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is NJSXEKDLWSSOHT-QHKUEKRWSA-N. The full InChI is InChI=1S/C26H36O4/c1-16(27)29-18-11-13-25(2)17(15-18)7-8-19-20-9-10-22(23-5-4-6-24(28)30-23)26(20,3)14-12-21(19)25/h4-6,17-22H,7-15H2,1-3H3/t17-,18+,19+,20+,21+,22-,25+,26+/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 412.57 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 99571675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).