[(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate

C25H36O4 — CID 57134646

IUPAC[(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate
SMILESCCCC(=O)OC1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C25H36O4/c1-5-6-22(28)29-21-14-20-18-8-7-16-13-17(27)9-11-24(16,3)19(18)10-12-25(20,4)23(21)15(2)26/h13,18-21,23H,5-12,14H2,1-4H3/t18-,19+,20+,21?,23+,24+,25+/m1/s1
InChIKeyFQVAUOXTSBKBHS-MUSGRUKWSA-N
MW400.56 g/mol
LogP5.05
Rot. Bonds4

About [(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate

[(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate (PubChem CID 57134646) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate
PubChem CID57134646
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate
SMILESCCCC(=O)OC1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C25H36O4/c1-5-6-22(28)29-21-14-20-18-8-7-16-13-17(27)9-11-24(16,3)19(18)10-12-25(20,4)23(21)15(2)26/h13,18-21,23H,5-12,14H2,1-4H3/t18-,19+,20+,21?,23+,24+,25+/m1/s1
InChIKeyFQVAUOXTSBKBHS-MUSGRUKWSA-N
XLogP5.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate with MolForge

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Related Compounds

(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,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,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate
CID 57240011
(8S,9S,10R,13S,14S,17S)-17-acetyl-16-(aminomethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154375200
(8S,9S,10R,13S,14S,17R)-17-acetyl-16-(aziridin-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 45271122
[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 7099830
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoate
CID 124920004
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate
CID 145026261
[(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
CID 167130991
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) heptanoate
CID 5409
(8S,9S,10R,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14861173
(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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate (CID 57134646) is [(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate is CCCC(=O)OC1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate?
The InChIKey is FQVAUOXTSBKBHS-MUSGRUKWSA-N. The full InChI is InChI=1S/C25H36O4/c1-5-6-22(28)29-21-14-20-18-8-7-16-13-17(27)9-11-24(16,3)19(18)10-12-25(20,4)23(21)15(2)26/h13,18-21,23H,5-12,14H2,1-4H3/t18-,19+,20+,21?,23+,24+,25+/m1/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate?
[(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate has a molecular weight of 400.56 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate is sourced from PubChem (CID 57134646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).