2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol

C40H38O7 — CID 58596282

IUPAC2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccc(OC)cc2C4(C)OCCOCCO)cc1
InChIInChI=1S/C40H38O7/c1-39(46-23-22-45-21-20-41)35-25-30(44-4)15-17-32(35)36-31-16-14-29(43-3)24-34(31)38-33(37(36)39)18-19-40(47-38,26-8-6-5-7-9-26)27-10-12-28(42-2)13-11-27/h5-19,24-25,41H,20-23H2,1-4H3
InChIKeyXEMAXSQTECVMBE-UHFFFAOYSA-N
MW630.74 g/mol
LogP7.48
Rot. Bonds11

About 2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol

2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol (PubChem CID 58596282) has the molecular formula C40H38O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is 2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol
PubChem CID58596282
Molecular FormulaC40H38O7
Molecular Weight630.74 g/mol
Exact Mass630.26
IUPAC Name2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccc(OC)cc2C4(C)OCCOCCO)cc1
InChIInChI=1S/C40H38O7/c1-39(46-23-22-45-21-20-41)35-25-30(44-4)15-17-32(35)36-31-16-14-29(43-3)24-34(31)38-33(37(36)39)18-19-40(47-38,26-8-6-5-7-9-26)27-10-12-28(42-2)13-11-27/h5-19,24-25,41H,20-23H2,1-4H3
InChIKeyXEMAXSQTECVMBE-UHFFFAOYSA-N
XLogP7.48
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol (CID 58596282) is 2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol is COc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccc(OC)cc5c3O2)-c2ccc(OC)cc2C4(C)OCCOCCO)cc1.
What is the InChIKey of 2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol?
The InChIKey is XEMAXSQTECVMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O7/c1-39(46-23-22-45-21-20-41)35-25-30(44-4)15-17-32(35)36-31-16-14-29(43-3)24-34(31)38-33(37(36)39)18-19-40(47-38,26-8-6-5-7-9-26)27-10-12-28(42-2)13-11-27/h5-19,24-25,41H,20-23H2,1-4H3.
What are the key properties of 2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol?
2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol has a molecular weight of 630.74 g/mol, XLogP of 7.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-yl]oxy]ethoxy]ethanol is sourced from PubChem (CID 58596282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).