[(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone

C32H35NO8 — CID 102454772

IUPAC[(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@](O)([C@H]2O)[C@@H](C(=O)N2CCC[C@H]2OC)[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C32H35NO8/c1-37-21-14-12-20(13-15-21)32-26(19-9-6-5-7-10-19)28(29(34)33-16-8-11-25(33)40-4)31(36,30(32)35)27-23(39-3)17-22(38-2)18-24(27)41-32/h5-7,9-10,12-15,17-18,25-26,28,30,35-36H,8,11,16H2,1-4H3/t25-,26+,28-,30-,31-,32-/m1/s1
InChIKeyOLDQJFAOLFTZIG-RSANRPRZSA-N
MW561.63 g/mol
LogP3.56
Rot. Bonds7

About [(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone

[(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone (PubChem CID 102454772) has the molecular formula C32H35NO8 and a molecular weight of 561.63 g/mol. Its IUPAC name is [(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone
PubChem CID102454772
Molecular FormulaC32H35NO8
Molecular Weight561.63 g/mol
Exact Mass561.24
IUPAC Name[(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@](O)([C@H]2O)[C@@H](C(=O)N2CCC[C@H]2OC)[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C32H35NO8/c1-37-21-14-12-20(13-15-21)32-26(19-9-6-5-7-10-19)28(29(34)33-16-8-11-25(33)40-4)31(36,30(32)35)27-23(39-3)17-22(38-2)18-24(27)41-32/h5-7,9-10,12-15,17-18,25-26,28,30,35-36H,8,11,16H2,1-4H3/t25-,26+,28-,30-,31-,32-/m1/s1
InChIKeyOLDQJFAOLFTZIG-RSANRPRZSA-N
XLogP3.56
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(1R,9R,10S,11S,12R)-N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
CID 162925649
N-(4-benzamidobutyl)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxamide
CID 162925644
(1S,9S,10R,11S)-3,5-dimethoxy-11-methyl-9-(4-methylphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-1,12-diol
CID 158246186
(1S,3R,3aS,8bR)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 45488782
(3aR,8bR)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 14238110
(1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 44575584
[8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
CID 72817575
(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
CID 102128874
[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-thiazol-2-yl)methanone
CID 56946321
[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone
CID 56946426
(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 155387362
(1S,2S,3R,3aS,8bR)-6-(4-aminobutoxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 129114315

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of [(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone (CID 102454772) is [(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for [(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone is COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@](O)([C@H]2O)[C@@H](C(=O)N2CCC[C@H]2OC)[C@@H]3c2ccccc2)cc1.
What is the InChIKey of [(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone?
The InChIKey is OLDQJFAOLFTZIG-RSANRPRZSA-N. The full InChI is InChI=1S/C32H35NO8/c1-37-21-14-12-20(13-15-21)32-26(19-9-6-5-7-10-19)28(29(34)33-16-8-11-25(33)40-4)31(36,30(32)35)27-23(39-3)17-22(38-2)18-24(27)41-32/h5-7,9-10,12-15,17-18,25-26,28,30,35-36H,8,11,16H2,1-4H3/t25-,26+,28-,30-,31-,32-/m1/s1.
What are the key properties of [(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone?
[(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone has a molecular weight of 561.63 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[(2R)-2-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 102454772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).