5-[4-hydroxy-3-(3-hydroxypropyl)-5-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

C47H58N4O9 — CID 162828574

About 5-[4-hydroxy-3-(3-hydroxypropyl)-5-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-(3-hydroxypropyl)-5-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 162828574) has the molecular formula C47H58N4O9 and a molecular weight of 823.00 g/mol. Its IUPAC name is 5-[4-hydroxy-3-(3-hydroxypropyl)-5-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 Name: 5-[4-hydroxy-3-(3-hydroxypropyl)-5-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: 162828574
• Molecular Formula: C47H58N4O9
• Molecular Weight: 823.00 g/mol
• Exact Mass: 822.42
• IUPAC Name: 5-[4-hydroxy-3-(3-hydroxypropyl)-5-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
• SMILES: CNCOC1(CNCNCC(C)O)Cc2c3c(c4c(c2OC1c1cc(CCCO)c(O)c(OC)c1)CCC(CO)O4)-c1ccc(O)cc1C(Cc1ccc2[nH]ccc2c1)C3
• InChI: InChI=1S/C47H58N4O9/c1-27(54)22-49-25-50-24-47(58-26-48-2)21-39-38-18-31(16-28-6-11-40-29(15-28)12-13-51-40)37-20-33(55)7-9-35(37)42(38)45-36(10-8-34(23-53)59-45)44(39)60-46(47)32-17-30(5-4-14-52)43(56)41(19-32)57-3/h6-7,9,11-13,15,17,19-20,27,31,34,46,48-56H,4-5,8,10,14,16,18,21-26H2,1-3H3
• InChIKey: GOMOQPYQHUWJAF-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 189.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.00
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3-(3-hydroxypropyl)-5-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-(3-hydroxypropyl)-5-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 162828574) is 5-[4-hydroxy-3-(3-hydroxypropyl)-5-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-(3-hydroxypropyl)-5-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-(3-hydroxypropyl)-5-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(c2OC1c1cc(CCCO)c(O)c(OC)c1)CCC(CO)O4)-c1ccc(O)cc1C(Cc1ccc2[nH]ccc2c1)C3.

What is the InChIKey of 5-[4-hydroxy-3-(3-hydroxypropyl)-5-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 GOMOQPYQHUWJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N4O9/c1-27(54)22-49-25-50-24-47(58-26-48-2)21-39-38-18-31(16-28-6-11-40-29(15-28)12-13-51-40)37-20-33(55)7-9-35(37)42(38)45-36(10-8-34(23-53)59-45)44(39)60-46(47)32-17-30(5-4-14-52)43(56)41(19-32)57-3/h6-7,9,11-13,15,17,19-20,27,31,34,46,48-56H,4-5,8,10,14,16,18,21-26H2,1-3H3.

What are the key properties of 5-[4-hydroxy-3-(3-hydroxypropyl)-5-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-(3-hydroxypropyl)-5-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 823.00 g/mol, XLogP of 4.87, 17 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-hydroxy-3-(3-hydroxypropyl)-5-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 162828574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).