[(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

C35H47NO8 — CID 162831284

IUPAC[(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
SMILESCC[C@@H](O)NCC1=C[C@H]2CCCC[C@@H]2[C@@H](CC(=O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)c2cc(OC)c(O)cc21
InChIInChI=1S/C35H47NO8/c1-5-35(41)36-20-24-15-23-8-6-7-9-27(23)29(30-19-34(43-4)32(40)18-28(24)30)17-25(38)16-26(44-21(2)37)12-10-22-11-13-31(39)33(14-22)42-3/h11,13-15,18-19,23,26-27,29,35-36,39-41H,5-10,12,16-17,20H2,1-4H3/t23-,26-,27+,29-,35-/m1/s1
InChIKeyYGUDNCVQEYLALF-BWFFVIMGSA-N
MW609.76 g/mol
LogP5.63
Rot. Bonds14

About [(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

[(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 (PubChem CID 162831284) has the molecular formula C35H47NO8 and a molecular weight of 609.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162831284
Molecular FormulaC35H47NO8
Molecular Weight609.76 g/mol
Exact Mass609.33
IUPAC Name[(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
SMILESCC[C@@H](O)NCC1=C[C@H]2CCCC[C@@H]2[C@@H](CC(=O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)c2cc(OC)c(O)cc21
InChIInChI=1S/C35H47NO8/c1-5-35(41)36-20-24-15-23-8-6-7-9-27(23)29(30-19-34(43-4)32(40)18-28(24)30)17-25(38)16-26(44-21(2)37)12-10-22-11-13-31(39)33(14-22)42-3/h11,13-15,18-19,23,26-27,29,35-36,39-41H,5-10,12,16-17,20H2,1-4H3/t23-,26-,27+,29-,35-/m1/s1
InChIKeyYGUDNCVQEYLALF-BWFFVIMGSA-N
XLogP5.63
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[(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
[2-hydroxy-6-[13-hydroxy-5-(2-hydroxyethyl)-10-(1H-indol-2-yl)-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 163097488
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
4-[(1-cyclohexylpropylamino)methyl]-2-methoxyphenol
CID 62405202
1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
CID 163420206

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@H](O)NCC1=C[C@H]2CCCC[C@@H]2[C@@H](CC(=O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)c2cc(OC)c(O)cc21.
What is the InChIKey of [(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?
The InChIKey is YGUDNCVQEYLALF-BWFFVIMGSA-N. The full InChI is InChI=1S/C35H47NO8/c1-5-35(41)36-20-24-15-23-8-6-7-9-27(23)29(30-19-34(43-4)32(40)18-28(24)30)17-25(38)16-26(44-21(2)37)12-10-22-11-13-31(39)33(14-22)42-3/h11,13-15,18-19,23,26-27,29,35-36,39-41H,5-10,12,16-17,20H2,1-4H3/t23-,26-,27+,29-,35-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 609.76 g/mol, XLogP of 5.63, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162831284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).