[(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate

C36H47NO7 — CID 162872164

IUPAC[(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate
SMILESCN[C@@H]1CCCc2c(O)c(OC)cc3c2C1=C[C@@H]1CCCC[C@H]1[C@@H]3CC(=O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O
InChIInChI=1S/C36H47NO7/c1-21(38)44-25(14-12-22-13-15-32(40)33(16-22)42-3)18-24(39)19-28-26-9-6-5-8-23(26)17-30-31(37-2)11-7-10-27-35(30)29(28)20-34(43-4)36(27)41/h13,15-17,20,23,25-26,28,31,37,40-41H,5-12,14,18-19H2,1-4H3/t23-,25+,26+,28-,31+/m0/s1
InChIKeyRFOHZERJOLBMTI-YZYWXYRDSA-N
MW605.77 g/mol
LogP6.24
Rot. Bonds11

About [(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate

[(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate (PubChem CID 162872164) has the molecular formula C36H47NO7 and a molecular weight of 605.77 g/mol. Its IUPAC name is [(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate
PubChem CID162872164
Molecular FormulaC36H47NO7
Molecular Weight605.77 g/mol
Exact Mass605.34
IUPAC Name[(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate
SMILESCN[C@@H]1CCCc2c(O)c(OC)cc3c2C1=C[C@@H]1CCCC[C@H]1[C@@H]3CC(=O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O
InChIInChI=1S/C36H47NO7/c1-21(38)44-25(14-12-22-13-15-32(40)33(16-22)42-3)18-24(39)19-28-26-9-6-5-8-23(26)17-30-31(37-2)11-7-10-27-35(30)29(28)20-34(43-4)36(27)41/h13,15-17,20,23,25-26,28,31,37,40-41H,5-12,14,18-19H2,1-4H3/t23-,25+,26+,28-,31+/m0/s1
InChIKeyRFOHZERJOLBMTI-YZYWXYRDSA-N
XLogP6.24
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate with MolForge

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Related Compounds

[(3R)-6-[(2R,3S,8S)-13-hydroxy-10-[[[(1R)-1-hydroxypropyl]amino]methyl]-14-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate
CID 162831284
[(3R)-1-(4-hydroxy-3-methoxyphenyl)-6-[(2'R,3'S,8'S)-13'-hydroxy-14'-methoxy-10'-(propylaminomethyl)spiro[cyclopentane-1,6'-tricyclo[9.4.0.03,8]pentadeca-1(15),9,11,13-tetraene]-2'-yl]-5-oxohexan-3-yl] acetate
CID 162861301
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate
CID 163082306
[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
CID 102571606
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate
CID 163019091
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
[(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate
CID 162826014
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
CID 162955116

Frequently Asked Questions

What is the IUPAC name of [(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate?
The IUPAC name of [(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate (CID 162872164) is [(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate.
What is the SMILES notation for [(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate?
The canonical SMILES for [(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate is CN[C@@H]1CCCc2c(O)c(OC)cc3c2C1=C[C@@H]1CCCC[C@H]1[C@@H]3CC(=O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O.
What is the InChIKey of [(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate?
The InChIKey is RFOHZERJOLBMTI-YZYWXYRDSA-N. The full InChI is InChI=1S/C36H47NO7/c1-21(38)44-25(14-12-22-13-15-32(40)33(16-22)42-3)18-24(39)19-28-26-9-6-5-8-23(26)17-30-31(37-2)11-7-10-27-35(30)29(28)20-34(43-4)36(27)41/h13,15-17,20,23,25-26,28,31,37,40-41H,5-12,14,18-19H2,1-4H3/t23-,25+,26+,28-,31+/m0/s1.
What are the key properties of [(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate?
[(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate has a molecular weight of 605.77 g/mol, XLogP of 6.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-[(3R,8R,9S,18R)-13-hydroxy-12-methoxy-18-(methylamino)-9-tetracyclo[8.8.1.03,8.014,19]nonadeca-1,10,12,14(19)-tetraenyl]-1-(4-hydroxy-3-methoxyphenyl)-5-oxohexan-3-yl] acetate is sourced from PubChem (CID 162872164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).