14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione

C49H45NO10 — CID 71032680

IUPAC14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione
SMILESCOc1ccc(CCn2c3c(c4c2=C(c2ccc(OC)c(OC)c2)C(=O)c2cc(OC)c(OC)cc2-4)-c2cc(CO)c(OC)cc2C(=O)C=3c2ccc(C)c(OC)c2)cc1
InChIInChI=1S/C49H45NO10/c1-26-9-12-28(20-37(26)56-4)42-46-44(32-19-30(25-51)38(57-5)23-34(32)48(42)52)45-33-22-40(59-7)41(60-8)24-35(33)49(53)43(29-13-16-36(55-3)39(21-29)58-6)47(45)50(46)18-17-27-10-14-31(54-2)15-11-27/h9-16,19-24,51H,17-18,25H2,1-8H3
InChIKeyAJKWTTSQPVTURT-UHFFFAOYSA-N
MW807.90 g/mol
LogP6.72
Rot. Bonds13

About 14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione

14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione (PubChem CID 71032680) has the molecular formula C49H45NO10 and a molecular weight of 807.90 g/mol. Its IUPAC name is 14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione.

Molecular Properties

Compound Name14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione
PubChem CID71032680
Molecular FormulaC49H45NO10
Molecular Weight807.90 g/mol
Exact Mass807.30
IUPAC Name14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione
SMILESCOc1ccc(CCn2c3c(c4c2=C(c2ccc(OC)c(OC)c2)C(=O)c2cc(OC)c(OC)cc2-4)-c2cc(CO)c(OC)cc2C(=O)C=3c2ccc(C)c(OC)c2)cc1
InChIInChI=1S/C49H45NO10/c1-26-9-12-28(20-37(26)56-4)42-46-44(32-19-30(25-51)38(57-5)23-34(32)48(42)52)45-33-22-40(59-7)41(60-8)24-35(33)49(53)43(29-13-16-36(55-3)39(21-29)58-6)47(45)50(46)18-17-27-10-14-31(54-2)15-11-27/h9-16,19-24,51H,17-18,25H2,1-8H3
InChIKeyAJKWTTSQPVTURT-UHFFFAOYSA-N
XLogP6.72
TPSA123.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.90
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione?
The IUPAC name of 14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione (CID 71032680) is 14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione.
What is the SMILES notation for 14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione?
The canonical SMILES for 14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione is COc1ccc(CCn2c3c(c4c2=C(c2ccc(OC)c(OC)c2)C(=O)c2cc(OC)c(OC)cc2-4)-c2cc(CO)c(OC)cc2C(=O)C=3c2ccc(C)c(OC)c2)cc1.
What is the InChIKey of 14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione?
The InChIKey is AJKWTTSQPVTURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45NO10/c1-26-9-12-28(20-37(26)56-4)42-46-44(32-19-30(25-51)38(57-5)23-34(32)48(42)52)45-33-22-40(59-7)41(60-8)24-35(33)49(53)43(29-13-16-36(55-3)39(21-29)58-6)47(45)50(46)18-17-27-10-14-31(54-2)15-11-27/h9-16,19-24,51H,17-18,25H2,1-8H3.
What are the key properties of 14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione?
14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione has a molecular weight of 807.90 g/mol, XLogP of 6.72, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-6,18,19-trimethoxy-10-(3-methoxy-4-methylphenyl)-12-[2-(4-methoxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3(8),4,6,10,13,16,18,20-nonaene-9,15-dione is sourced from PubChem (CID 71032680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).