(1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene

C39H35BrO8 — CID 14334325

IUPAC(1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene
SMILESCOc1ccc2c(c1)O[C@@]1(c3ccc(OC)cc3OC)Oc3c(Br)c(-c4cc5ccc(OC)cc5o4)cc(OC)c3[C@H]3C=C(C)C[C@H]2[C@H]31
InChIInChI=1S/C39H35BrO8/c1-20-13-26-25-11-9-23(42-3)17-32(25)47-39(29-12-10-24(43-4)18-33(29)44-5)36(26)28(14-20)35-34(45-6)19-27(37(40)38(35)48-39)31-15-21-7-8-22(41-2)16-30(21)46-31/h7-12,14-19,26,28,36H,13H2,1-6H3/t26-,28-,36-,39+/m1/s1
InChIKeyZEJPULRSQLMLIG-JTQOPEEHSA-N
MW711.61 g/mol
LogP9.38
Rot. Bonds7

About (1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene

(1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene (PubChem CID 14334325) has the molecular formula C39H35BrO8 and a molecular weight of 711.61 g/mol. Its IUPAC name is (1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene.

Molecular Properties

Compound Name(1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene
PubChem CID14334325
Molecular FormulaC39H35BrO8
Molecular Weight711.61 g/mol
Exact Mass710.15
IUPAC Name(1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene
SMILESCOc1ccc2c(c1)O[C@@]1(c3ccc(OC)cc3OC)Oc3c(Br)c(-c4cc5ccc(OC)cc5o4)cc(OC)c3[C@H]3C=C(C)C[C@H]2[C@H]31
InChIInChI=1S/C39H35BrO8/c1-20-13-26-25-11-9-23(42-3)17-32(25)47-39(29-12-10-24(43-4)18-33(29)44-5)36(26)28(14-20)35-34(45-6)19-27(37(40)38(35)48-39)31-15-21-7-8-22(41-2)16-30(21)46-31/h7-12,14-19,26,28,36H,13H2,1-6H3/t26-,28-,36-,39+/m1/s1
InChIKeyZEJPULRSQLMLIG-JTQOPEEHSA-N
XLogP9.38
TPSA77.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.61
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene with MolForge

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Related Compounds

(1S,9S,13S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
CID 175776575
2-[4-bromo-2-(trifluoromethoxy)phenyl]-6-methoxy-1-benzofuran
CID 146390892
(4R,4aS,5S,12bS)-4-(4-hydroxy-2-methoxyphenyl)-5-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one
CID 162917895
2-(2-hydroxy-4-methoxyphenyl)-1-benzofuran-6-ol
CID 641806
8,9-dimethoxy-6-(5-methoxy-1-benzofuran-2-yl)-1,2,3,4,4a,10b-hexahydrophenanthridine
CID 22493448
2-[2,4-bis(phenylmethoxy)phenyl]-6-methoxy-1-benzofuran
CID 141293707
(4S)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 6540146
6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 14558134
4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium
CID 23312199
1-(2,4-dimethoxyphenyl)-2,2-dimethylcyclohexan-1-amine
CID 79834775
4-(6-methoxy-1-benzofuran-2-yl)-1-methylpyridin-1-ium iodide
CID 23312198
3-(4-bromophenyl)-7-methoxychromen-2-one
CID 688900

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene?
The IUPAC name of (1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene (CID 14334325) is (1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene.
What is the SMILES notation for (1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene?
The canonical SMILES for (1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene is COc1ccc2c(c1)O[C@@]1(c3ccc(OC)cc3OC)Oc3c(Br)c(-c4cc5ccc(OC)cc5o4)cc(OC)c3[C@H]3C=C(C)C[C@H]2[C@H]31.
What is the InChIKey of (1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene?
The InChIKey is ZEJPULRSQLMLIG-JTQOPEEHSA-N. The full InChI is InChI=1S/C39H35BrO8/c1-20-13-26-25-11-9-23(42-3)17-32(25)47-39(29-12-10-24(43-4)18-33(29)44-5)36(26)28(14-20)35-34(45-6)19-27(37(40)38(35)48-39)31-15-21-7-8-22(41-2)16-30(21)46-31/h7-12,14-19,26,28,36H,13H2,1-6H3/t26-,28-,36-,39+/m1/s1.
What are the key properties of (1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene?
(1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene has a molecular weight of 711.61 g/mol, XLogP of 9.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene is sourced from PubChem (CID 14334325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).