[(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

C39H53NO7 — CID 162861301

IUPAC[(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
SMILESCCCNCC1=C[C@H]2CC3(CCCC3)CC[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/C39H53NO7/c1-5-16-40-24-28-18-27-23-39(13-6-7-14-39)15-12-31(27)33(34-22-38(46-4)36(44)21-32(28)34)20-29(42)19-30(47-25(2)41)10-8-26-9-11-35(43)37(17-26)45-3/h9,11,17-18,21-22,27,30-31,33,40,43-44H,5-8,10,12-16,19-20,23-24H2,1-4H3/t27-,30+,31-,33+/m0/s1
InChIKeyXVQCSBMJWQEGES-RCDAXMBGSA-N
MW647.85 g/mol
LogP7.49
Rot. Bonds14

About [(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

[(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 (PubChem CID 162861301) has the molecular formula C39H53NO7 and a molecular weight of 647.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162861301
Molecular FormulaC39H53NO7
Molecular Weight647.85 g/mol
Exact Mass647.38
IUPAC Name[(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
SMILESCCCNCC1=C[C@H]2CC3(CCCC3)CC[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/C39H53NO7/c1-5-16-40-24-28-18-27-23-39(13-6-7-14-39)15-12-31(27)33(34-22-38(46-4)36(44)21-32(28)34)20-29(42)19-30(47-25(2)41)10-8-26-9-11-35(43)37(17-26)45-3/h9,11,17-18,21-22,27,30-31,33,40,43-44H,5-8,10,12-16,19-20,23-24H2,1-4H3/t27-,30+,31-,33+/m0/s1
InChIKeyXVQCSBMJWQEGES-RCDAXMBGSA-N
XLogP7.49
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.85
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 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)-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
[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
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(2S,3S,7R)-2-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate
CID 163101483
(5R)-1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
CID 162955117
1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
CID 162955116
[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,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
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
[(2S,4R,6S)-2-[3,4-dihydroxy-5-[(3S)-spiro[4.4]nonan-3-yl]oxyphenyl]-6-[(2R)-1-(4-hydroxy-3-methoxyphenyl)heptan-2-yl]oxan-4-yl] acetate
CID 163064638

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCNCC1=C[C@H]2CC3(CCCC3)CC[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)-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?
The InChIKey is XVQCSBMJWQEGES-RCDAXMBGSA-N. The full InChI is InChI=1S/C39H53NO7/c1-5-16-40-24-28-18-27-23-39(13-6-7-14-39)15-12-31(27)33(34-22-38(46-4)36(44)21-32(28)34)20-29(42)19-30(47-25(2)41)10-8-26-9-11-35(43)37(17-26)45-3/h9,11,17-18,21-22,27,30-31,33,40,43-44H,5-8,10,12-16,19-20,23-24H2,1-4H3/t27-,30+,31-,33+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 647.85 g/mol, XLogP of 7.49, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162861301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).