[12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C39H50O6 — CID 5112666

IUPAC[12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCOC(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)c5ccccc5)CCC4(C)C3CC(OC(=O)c3ccccc3)C12C
InChIInChI=1S/C39H50O6/c1-25(15-20-35(40)43-4)31-18-19-32-30-17-16-28-23-29(44-36(41)26-11-7-5-8-12-26)21-22-38(28,2)33(30)24-34(39(31,32)3)45-37(42)27-13-9-6-10-14-27/h5-14,25,28-34H,15-24H2,1-4H3
InChIKeyKFUKAOONKVKBGZ-UHFFFAOYSA-N
MW614.82 g/mol
LogP8.30
Rot. Bonds8

About [12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 5112666) has the molecular formula C39H50O6 and a molecular weight of 614.82 g/mol. Its IUPAC name is [12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID5112666
Molecular FormulaC39H50O6
Molecular Weight614.82 g/mol
Exact Mass614.36
IUPAC Name[12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCOC(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)c5ccccc5)CCC4(C)C3CC(OC(=O)c3ccccc3)C12C
InChIInChI=1S/C39H50O6/c1-25(15-20-35(40)43-4)31-18-19-32-30-17-16-28-23-29(44-36(41)26-11-7-5-8-12-26)21-22-38(28,2)33(30)24-34(39(31,32)3)45-37(42)27-13-9-6-10-14-27/h5-14,25,28-34H,15-24H2,1-4H3
InChIKeyKFUKAOONKVKBGZ-UHFFFAOYSA-N
XLogP8.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99594712
[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 100674296
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 100674308
[(3R,5R,8R,10S,12S,13R,14S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 134452659
[(3R,5S,8S,9R,10S,12S,13R,14S,17R)-12-hydroxy-17-[(2S)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 11908553
[(3R,5R,10S,13R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 21230980
[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate
CID 45258165
methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 10747796
methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 102015755
[(8R,9S,10S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5,5-diphenylpentan-2-yl]-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 57373472
[(3S,5S,8R,9S,10S,12S,13S,14S,17S)-17-acetyl-12-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99571809
methyl (4R)-4-[(3R,5R,8R,9R,10S,12S,13R,14R,17S)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124915631

Frequently Asked Questions

What is the IUPAC name of [12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 5112666) is [12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is COC(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)c5ccccc5)CCC4(C)C3CC(OC(=O)c3ccccc3)C12C.
What is the InChIKey of [12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is KFUKAOONKVKBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O6/c1-25(15-20-35(40)43-4)31-18-19-32-30-17-16-28-23-29(44-36(41)26-11-7-5-8-12-26)21-22-38(28,2)33(30)24-34(39(31,32)3)45-37(42)27-13-9-6-10-14-27/h5-14,25,28-34H,15-24H2,1-4H3.
What are the key properties of [12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
[12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 614.82 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [12-benzoyloxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 5112666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).