[(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate

C37H42O9 — CID 162846912

IUPAC[(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate
SMILESCOc1cc([C@@]23CC[C@]4(Cc5cc(O)c(OC)cc5C[C@@H]4[C@H](OC(C)=O)C[C@@H](OC(=O)Cc4cccc(CO)c4)C2)C3)ccc1O
InChIInChI=1S/C37H42O9/c1-22(39)45-32-17-28(46-35(42)12-23-5-4-6-24(11-23)20-38)19-36(27-7-8-30(40)34(16-27)44-3)9-10-37(21-36)18-26-14-31(41)33(43-2)15-25(26)13-29(32)37/h4-8,11,14-16,28-29,32,38,40-41H,9-10,12-13,17-21H2,1-3H3/t28-,29-,32-,36+,37+/m1/s1
InChIKeyAACSVXXVJGMJDU-GJCIUWMWSA-N
MW630.73 g/mol
LogP5.31
Rot. Bonds8

About [(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate

[(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate (PubChem CID 162846912) has the molecular formula C37H42O9 and a molecular weight of 630.73 g/mol. Its IUPAC name is [(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate.

Molecular Properties

Compound Name[(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate
PubChem CID162846912
Molecular FormulaC37H42O9
Molecular Weight630.73 g/mol
Exact Mass630.28
IUPAC Name[(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate
SMILESCOc1cc([C@@]23CC[C@]4(Cc5cc(O)c(OC)cc5C[C@@H]4[C@H](OC(C)=O)C[C@@H](OC(=O)Cc4cccc(CO)c4)C2)C3)ccc1O
InChIInChI=1S/C37H42O9/c1-22(39)45-32-17-28(46-35(42)12-23-5-4-6-24(11-23)20-38)19-36(27-7-8-30(40)34(16-27)44-3)9-10-37(21-36)18-26-14-31(41)33(43-2)15-25(26)13-29(32)37/h4-8,11,14-16,28-29,32,38,40-41H,9-10,12-13,17-21H2,1-3H3/t28-,29-,32-,36+,37+/m1/s1
InChIKeyAACSVXXVJGMJDU-GJCIUWMWSA-N
XLogP5.31
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate with MolForge

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Related Compounds

[(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate
CID 162831476
[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate
CID 162833553
[(5aR,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-[(E)-2-phenylethenyl]-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate
CID 163100859
[(5aR,6S,8S,10S,11aS)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 3-phenylpropanoate
CID 163100858
[(1R,2S,11S,12R,14S,16S,24R)-12-acetyloxy-6,20-dihydroxy-24-(3-hydroxypropyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 2-(6-hydroxynaphthalen-2-yl)acetate
CID 162839052
[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-(6-hydroxynaphthalen-2-yl)acetate
CID 163049758
[1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate
CID 163070521
(10-acetyloxy-4,18,23-trihydroxy-5,17-dimethoxy-25-naphthalen-2-yl-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl) 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate
CID 163060886
[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate
CID 162913522
acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442
[10-acetyloxy-25-(3,4-dihydronaphthalen-2-yl)-4,18,23-trihydroxy-5,17-dimethoxy-12-hexacyclo[12.10.2.02,7.09,25.015,20.022,26]hexacosa-2,4,6,15,17,19-hexaenyl] 2-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]acetate
CID 163097225
[(1R,2S,3S,11S,12R,14S,16S)-12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-7,19-dimethoxy-2-[(E)-2-phenylethenyl]-14-pentacyclo[14.8.0.02,11.04,9.017,22]tetracosa-4,6,8,17,19,21-hexaenyl] 1-[8-[3-[(3-ethoxypropylamino)methyl]phenyl]-6-hydroxynaphthalen-2-yl]cyclopentane-1-carboxylate
CID 162833927

Frequently Asked Questions

What is the IUPAC name of [(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate?
The IUPAC name of [(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate (CID 162846912) is [(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate.
What is the SMILES notation for [(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate?
The canonical SMILES for [(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate is COc1cc([C@@]23CC[C@]4(Cc5cc(O)c(OC)cc5C[C@@H]4[C@H](OC(C)=O)C[C@@H](OC(=O)Cc4cccc(CO)c4)C2)C3)ccc1O.
What is the InChIKey of [(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate?
The InChIKey is AACSVXXVJGMJDU-GJCIUWMWSA-N. The full InChI is InChI=1S/C37H42O9/c1-22(39)45-32-17-28(46-35(42)12-23-5-4-6-24(11-23)20-38)19-36(27-7-8-30(40)34(16-27)44-3)9-10-37(21-36)18-26-14-31(41)33(43-2)15-25(26)13-29(32)37/h4-8,11,14-16,28-29,32,38,40-41H,9-10,12-13,17-21H2,1-3H3/t28-,29-,32-,36+,37+/m1/s1.
What are the key properties of [(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate?
[(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate has a molecular weight of 630.73 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate is sourced from PubChem (CID 162846912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).