11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol

C41H40N2O7 — CID 162885591

About 11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol

11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol (PubChem CID 162885591) has the molecular formula C41H40N2O7 and a molecular weight of 672.78 g/mol. Its IUPAC name is 11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol.

Molecular Properties

• Compound Name: 11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol
• PubChem CID: 162885591
• Molecular Formula: C41H40N2O7
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.28
• IUPAC Name: 11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol
• SMILES: CNCOC1Cc2c3c(c4c(c2OC1c1ccc(O)c(OC)c1)CCC(CO)O4)-c1ccc(O)c2c1C(C3)C(c1ccc3[nH]ccc3c1)C=C2
• InChI: InChI=1S/C41H40N2O7/c1-42-20-48-36-18-31-30-17-29-25(21-3-10-32-22(15-21)13-14-43-32)7-8-26-33(45)12-9-27(37(26)29)38(30)41-28(6-5-24(19-44)49-41)40(31)50-39(36)23-4-11-34(46)35(16-23)47-2/h3-4,7-16,24-25,29,36,39,42-46H,5-6,17-20H2,1-2H3
• InChIKey: DLUKSMGRRCEHRN-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 125.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?

The IUPAC name of 11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol (CID 162885591) is 11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol.

What is the SMILES notation for 11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?

The canonical SMILES for 11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol is CNCOC1Cc2c3c(c4c(c2OC1c1ccc(O)c(OC)c1)CCC(CO)O4)-c1ccc(O)c2c1C(C3)C(c1ccc3[nH]ccc3c1)C=C2.

What is the InChIKey of 11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?

The InChIKey is DLUKSMGRRCEHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N2O7/c1-42-20-48-36-18-31-30-17-29-25(21-3-10-32-22(15-21)13-14-43-32)7-8-26-33(45)12-9-27(37(26)29)38(30)41-28(6-5-24(19-44)49-41)40(31)50-39(36)23-4-11-34(46)35(16-23)47-2/h3-4,7-16,24-25,29,36,39,42-46H,5-6,17-20H2,1-2H3.

What are the key properties of 11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?

11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol has a molecular weight of 672.78 g/mol, XLogP of 6.63, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(1H-indol-5-yl)-12-(methylaminomethoxy)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol is sourced from PubChem (CID 162885591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).