[(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

C43H46O8 — CID 163100858

IUPAC[(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
SMILESCOc1cc([C@@H]2C[C@H](OC(=O)CCc3ccccc3)C[C@H](OC(C)=O)[C@@H]3Cc4cc(OC)c(O)cc4C[C@]3(C=Cc3ccccc3)C2)ccc1O
InChIInChI=1S/C43H46O8/c1-28(44)50-39-25-35(51-42(47)17-14-29-10-6-4-7-11-29)20-33(31-15-16-37(45)40(23-31)48-2)26-43(19-18-30-12-8-5-9-13-30)27-34-22-38(46)41(49-3)24-32(34)21-36(39)43/h4-13,15-16,18-19,22-24,33,35-36,39,45-46H,14,17,20-21,25-27H2,1-3H3/t33-,35+,36+,39+,43+/m1/s1
InChIKeyLIAMVTTYYTVDPB-VRFLTCDCSA-N
MW690.83 g/mol
LogP7.97
Rot. Bonds10

About [(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

[(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 (PubChem CID 163100858) has the molecular formula C43H46O8 and a molecular weight of 690.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163100858
Molecular FormulaC43H46O8
Molecular Weight690.83 g/mol
Exact Mass690.32
IUPAC Name[(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
SMILESCOc1cc([C@@H]2C[C@H](OC(=O)CCc3ccccc3)C[C@H](OC(C)=O)[C@@H]3Cc4cc(OC)c(O)cc4C[C@]3(C=Cc3ccccc3)C2)ccc1O
InChIInChI=1S/C43H46O8/c1-28(44)50-39-25-35(51-42(47)17-14-29-10-6-4-7-11-29)20-33(31-15-16-37(45)40(23-31)48-2)26-43(19-18-30-12-8-5-9-13-30)27-34-22-38(46)41(49-3)24-32(34)21-36(39)43/h4-13,15-16,18-19,22-24,33,35-36,39,45-46H,14,17,20-21,25-27H2,1-3H3/t33-,35+,36+,39+,43+/m1/s1
InChIKeyLIAMVTTYYTVDPB-VRFLTCDCSA-N
XLogP7.97
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.83
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[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
[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
[(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
[(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
[(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
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
[(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
[12-acetyloxy-6,20-dihydroxy-3-(hydroxymethyl)-7,19-dimethoxy-2-(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]cyclohexane-1-carboxylate
CID 163078525
[(1S,2R,3R,11S,12R,14S,16R)-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]cyclohexane-1-carboxylate
CID 163078526

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc([C@@H]2C[C@H](OC(=O)CCc3ccccc3)C[C@H](OC(C)=O)[C@@H]3Cc4cc(OC)c(O)cc4C[C@]3(C=Cc3ccccc3)C2)ccc1O.
What is the InChIKey of [(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?
The InChIKey is LIAMVTTYYTVDPB-VRFLTCDCSA-N. The full InChI is InChI=1S/C43H46O8/c1-28(44)50-39-25-35(51-42(47)17-14-29-10-6-4-7-11-29)20-33(31-15-16-37(45)40(23-31)48-2)26-43(19-18-30-12-8-5-9-13-30)27-34-22-38(46)41(49-3)24-32(34)21-36(39)43/h4-13,15-16,18-19,22-24,33,35-36,39,45-46H,14,17,20-21,25-27H2,1-3H3/t33-,35+,36+,39+,43+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 690.83 g/mol, XLogP of 7.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163100858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).