5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol

C44H52N4O8 — CID 163097949

IUPAC5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
SMILESCNCOC1(CNCNCC(C)O)Cc2c3c(c4c(c2OC1c1ccc(O)c(OC)c1)CCC(CO)O4)-c1ccc(O)cc1C(Cc1ccc2[nH]ccc2c1)C3
InChIInChI=1S/C44H52N4O8/c1-25(50)20-46-23-47-22-44(54-24-45-2)19-36-35-16-29(15-26-4-10-37-27(14-26)12-13-48-37)34-18-30(51)6-8-32(34)40(35)42-33(9-7-31(21-49)55-42)41(36)56-43(44)28-5-11-38(52)39(17-28)53-3/h4-6,8,10-14,17-18,25,29,31,43,45-52H,7,9,15-16,19-24H2,1-3H3
InChIKeyIQXGSNJBOYEEFA-UHFFFAOYSA-N
MW764.92 g/mol
LogP4.95
Rot. Bonds14

About 5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol

5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol (PubChem CID 163097949) has the molecular formula C44H52N4O8 and a molecular weight of 764.92 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol.

Molecular Properties

Compound Name5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
PubChem CID163097949
Molecular FormulaC44H52N4O8
Molecular Weight764.92 g/mol
Exact Mass764.38
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
SMILESCNCOC1(CNCNCC(C)O)Cc2c3c(c4c(c2OC1c1ccc(O)c(OC)c1)CCC(CO)O4)-c1ccc(O)cc1C(Cc1ccc2[nH]ccc2c1)C3
InChIInChI=1S/C44H52N4O8/c1-25(50)20-46-23-47-22-44(54-24-45-2)19-36-35-16-29(15-26-4-10-37-27(14-26)12-13-48-37)34-18-30(51)6-8-32(34)40(35)42-33(9-7-31(21-49)55-42)41(36)56-43(44)28-5-11-38(52)39(17-28)53-3/h4-6,8,10-14,17-18,25,29,31,43,45-52H,7,9,15-16,19-24H2,1-3H3
InChIKeyIQXGSNJBOYEEFA-UHFFFAOYSA-N
XLogP4.95
TPSA169.72 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 54.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?
The IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol (CID 163097949) is 5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol.
What is the SMILES notation for 5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?
The canonical SMILES for 5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol is CNCOC1(CNCNCC(C)O)Cc2c3c(c4c(c2OC1c1ccc(O)c(OC)c1)CCC(CO)O4)-c1ccc(O)cc1C(Cc1ccc2[nH]ccc2c1)C3.
What is the InChIKey of 5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?
The InChIKey is IQXGSNJBOYEEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N4O8/c1-25(50)20-46-23-47-22-44(54-24-45-2)19-36-35-16-29(15-26-4-10-37-27(14-26)12-13-48-37)34-18-30(51)6-8-32(34)40(35)42-33(9-7-31(21-49)55-42)41(36)56-43(44)28-5-11-38(52)39(17-28)53-3/h4-6,8,10-14,17-18,25,29,31,43,45-52H,7,9,15-16,19-24H2,1-3H3.
What are the key properties of 5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol?
5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol has a molecular weight of 764.92 g/mol, XLogP of 4.95, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-4-[[(2-hydroxypropylamino)methylamino]methyl]-21-(1H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol is sourced from PubChem (CID 163097949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).