(1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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

C40H36O8 — CID 163069262

IUPAC(1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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
SMILESCC1=C[C@@H]2c3c(O)cc([C@H]4Cc5ccc(O)cc5O4)cc3O[C@]3(Cc4ccc(O)c5c4OC(C)(C)C=C5)Oc4cc(O)ccc4[C@H](C1)[C@H]23
InChIInChI=1S/C40H36O8/c1-20-12-28-26-8-7-25(42)18-34(26)46-40(19-22-5-9-30(43)27-10-11-39(2,3)48-38(22)27)37(28)29(13-20)36-31(44)14-23(16-35(36)47-40)32-15-21-4-6-24(41)17-33(21)45-32/h4-11,13-14,16-18,28-29,32,37,41-44H,12,15,19H2,1-3H3/t28-,29+,32+,37+,40-/m0/s1
InChIKeyPWJNBDPWNPRUSK-WBGABQLPSA-N
MW644.72 g/mol
LogP7.93
Rot. Bonds3

About (1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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

(1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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 (PubChem CID 163069262) has the molecular formula C40H36O8 and a molecular weight of 644.72 g/mol. Its IUPAC name is (1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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.

Molecular Properties

Compound Name(1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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
PubChem CID163069262
Molecular FormulaC40H36O8
Molecular Weight644.72 g/mol
Exact Mass644.24
IUPAC Name(1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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
SMILESCC1=C[C@@H]2c3c(O)cc([C@H]4Cc5ccc(O)cc5O4)cc3O[C@]3(Cc4ccc(O)c5c4OC(C)(C)C=C5)Oc4cc(O)ccc4[C@H](C1)[C@H]23
InChIInChI=1S/C40H36O8/c1-20-12-28-26-8-7-25(42)18-34(26)46-40(19-22-5-9-30(43)27-10-11-39(2,3)48-38(22)27)37(28)29(13-20)36-31(44)14-23(16-35(36)47-40)32-15-21-4-6-24(41)17-33(21)45-32/h4-11,13-14,16-18,28-29,32,37,41-44H,12,15,19H2,1-3H3/t28-,29+,32+,37+,40-/m0/s1
InChIKeyPWJNBDPWNPRUSK-WBGABQLPSA-N
XLogP7.93
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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?
The IUPAC name of (1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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 163069262) is (1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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.
What is the SMILES notation for (1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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?
The canonical SMILES for (1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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 is CC1=C[C@@H]2c3c(O)cc([C@H]4Cc5ccc(O)cc5O4)cc3O[C@]3(Cc4ccc(O)c5c4OC(C)(C)C=C5)Oc4cc(O)ccc4[C@H](C1)[C@H]23.
What is the InChIKey of (1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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?
The InChIKey is PWJNBDPWNPRUSK-WBGABQLPSA-N. The full InChI is InChI=1S/C40H36O8/c1-20-12-28-26-8-7-25(42)18-34(26)46-40(19-22-5-9-30(43)27-10-11-39(2,3)48-38(22)27)37(28)29(13-20)36-31(44)14-23(16-35(36)47-40)32-15-21-4-6-24(41)17-33(21)45-32/h4-11,13-14,16-18,28-29,32,37,41-44H,12,15,19H2,1-3H3/t28-,29+,32+,37+,40-/m0/s1.
What are the key properties of (1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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?
(1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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 has a molecular weight of 644.72 g/mol, XLogP of 7.93, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-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 is sourced from PubChem (CID 163069262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).