[17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate

C36H48N4O7 — CID 46912669

IUPAC[17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
SMILESCC(=O)C1CCC2(O)C3(O)CCC4CC(OC5c6c(ncn6C)N(C)C(=O)N5C)CCC4(C)C3CC(OC(=O)c3ccccc3)C12C
InChIInChI=1S/C36H48N4O7/c1-21(41)25-14-17-36(45)34(25,3)27(47-31(42)22-10-8-7-9-11-22)19-26-33(2)15-13-24(18-23(33)12-16-35(26,36)44)46-30-28-29(37-20-38(28)4)39(5)32(43)40(30)6/h7-11,20,23-27,30,44-45H,12-19H2,1-6H3
InChIKeyUTMMBNGDFOVTSH-UHFFFAOYSA-N
MW648.80 g/mol
LogP4.62
Rot. Bonds5

About [17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate

[17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 46912669) has the molecular formula C36H48N4O7 and a molecular weight of 648.80 g/mol. Its IUPAC name is [17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

Compound Name[17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
PubChem CID46912669
Molecular FormulaC36H48N4O7
Molecular Weight648.80 g/mol
Exact Mass648.35
IUPAC Name[17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
SMILESCC(=O)C1CCC2(O)C3(O)CCC4CC(OC5c6c(ncn6C)N(C)C(=O)N5C)CCC4(C)C3CC(OC(=O)c3ccccc3)C12C
InChIInChI=1S/C36H48N4O7/c1-21(41)25-14-17-36(45)34(25,3)27(47-31(42)22-10-8-7-9-11-22)19-26-33(2)15-13-24(18-23(33)12-16-35(26,36)44)46-30-28-29(37-20-38(28)4)39(5)32(43)40(30)6/h7-11,20,23-27,30,44-45H,12-19H2,1-6H3
InChIKeyUTMMBNGDFOVTSH-UHFFFAOYSA-N
XLogP4.62
TPSA134.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.80
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate with MolForge

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Related Compounds

[(3S,5S,8S,9R,10S,12R,13S,14R,17R)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
CID 162965137
(17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl) 3-phenylprop-2-enoate
CID 85277193
[8,14-dihydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[1-(2-methylbutanoyloxy)ethyl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
CID 162901951
[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 163083343
[17-acetyl-3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
CID 85203580
1-[12-acetyloxy-8,14,17-trihydroxy-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate
CID 162987198
[(1R,2R,5S,7R,9S,11S,12R,15R,16S,17R)-15-acetyl-5-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-17-yl] benzoate
CID 11029546
[(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
[(3S,8S,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 163018245
(17-acetyl-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 14351379
[(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 134691981
[17-(1-acetyloxyethyl)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 14463035

Frequently Asked Questions

What is the IUPAC name of [17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate?
The IUPAC name of [17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate (CID 46912669) is [17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate.
What is the SMILES notation for [17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate?
The canonical SMILES for [17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate is CC(=O)C1CCC2(O)C3(O)CCC4CC(OC5c6c(ncn6C)N(C)C(=O)N5C)CCC4(C)C3CC(OC(=O)c3ccccc3)C12C.
What is the InChIKey of [17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate?
The InChIKey is UTMMBNGDFOVTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O7/c1-21(41)25-14-17-36(45)34(25,3)27(47-31(42)22-10-8-7-9-11-22)19-26-33(2)15-13-24(18-23(33)12-16-35(26,36)44)46-30-28-29(37-20-38(28)4)39(5)32(43)40(30)6/h7-11,20,23-27,30,44-45H,12-19H2,1-6H3.
What are the key properties of [17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate?
[17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 648.80 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [17-acetyl-8,14-dihydroxy-10,13-dimethyl-3-[(1,3,7-trimethyl-2-oxo-6H-purin-6-yl)oxy]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 46912669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).