[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

C41H47NO9 — CID 163097488

IUPAC[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
SMILESCOc1cc(CC(O)C(CC(=O)CC2c3cc(OC)c(O)cc3C(c3cc4ccccc4[nH]3)=CC3CCC(CCO)CC32)OC(C)=O)ccc1O
InChIInChI=1S/C41H47NO9/c1-23(44)51-41(37(47)15-25-9-11-36(46)39(16-25)49-2)20-28(45)19-30-29-14-24(12-13-43)8-10-26(29)17-33(31-21-38(48)40(50-3)22-32(30)31)35-18-27-6-4-5-7-34(27)42-35/h4-7,9,11,16-18,21-22,24,26,29-30,37,41-43,46-48H,8,10,12-15,19-20H2,1-3H3
InChIKeyFAGRIJGKHZPDLS-UHFFFAOYSA-N
MW697.83 g/mol
LogP6.42
Rot. Bonds13

About [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

[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 (PubChem CID 163097488) has the molecular formula C41H47NO9 and a molecular weight of 697.83 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163097488
Molecular FormulaC41H47NO9
Molecular Weight697.83 g/mol
Exact Mass697.33
IUPAC Name[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
SMILESCOc1cc(CC(O)C(CC(=O)CC2c3cc(OC)c(O)cc3C(c3cc4ccccc4[nH]3)=CC3CCC(CCO)CC32)OC(C)=O)ccc1O
InChIInChI=1S/C41H47NO9/c1-23(44)51-41(37(47)15-25-9-11-36(46)39(16-25)49-2)20-28(45)19-30-29-14-24(12-13-43)8-10-26(29)17-33(31-21-38(48)40(50-3)22-32(30)31)35-18-27-6-4-5-7-34(27)42-35/h4-7,9,11,16-18,21-22,24,26,29-30,37,41-43,46-48H,8,10,12-15,19-20H2,1-3H3
InChIKeyFAGRIJGKHZPDLS-UHFFFAOYSA-N
XLogP6.42
TPSA158.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.83
LogP ≤ 56.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Related Compounds

31-hydroxy-24-(2-hydroxyethyl)-17-[1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-32-methoxy-16-oxa-3-azahexacyclo[19.7.6.02,10.04,9.022,27.029,34]tetratriaconta-1(28),2(10),4,6,8,29,31,33-octaen-12-yne-15,19-dione
CID 163101592
[(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
[(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate
CID 163095842
[(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
[(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)-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
6-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(naphthalen-2-ylmethyl)-7-pyrrol-1-id-3-ylheptan-3-one
CID 163085327
1-(4-hydroxy-3-methoxyphenyl)butane-2,3-diol
CID 71398900
26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-36-methoxyspiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione
CID 162839874
6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162792137
3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
CID 150139580

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(CC(O)C(CC(=O)CC2c3cc(OC)c(O)cc3C(c3cc4ccccc4[nH]3)=CC3CCC(CCO)CC32)OC(C)=O)ccc1O.
What is the InChIKey of [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?
The InChIKey is FAGRIJGKHZPDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47NO9/c1-23(44)51-41(37(47)15-25-9-11-36(46)39(16-25)49-2)20-28(45)19-30-29-14-24(12-13-43)8-10-26(29)17-33(31-21-38(48)40(50-3)22-32(30)31)35-18-27-6-4-5-7-34(27)42-35/h4-7,9,11,16-18,21-22,24,26,29-30,37,41-43,46-48H,8,10,12-15,19-20H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 697.83 g/mol, XLogP of 6.42, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163097488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).