11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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

C49H58N4O9 — CID 163133200

IUPAC11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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
SMILESCNCOC1(CNCNCC(C)O)Cc2c3c(c4c(c2OC1c1cc(CCCO)c(O)c(OC)c1)CCC(CO)O4)-c1ccc(O)c2c1C(C3)C(c1ccc3c(c1)=CCN=3)C=C2
InChIInChI=1S/C49H58N4O9/c1-27(56)22-51-25-52-24-49(60-26-50-2)21-39-38-20-37-33(28-6-12-40-29(17-28)14-15-53-40)9-10-34-41(57)13-11-35(43(34)37)44(38)47-36(8-7-32(23-55)61-47)46(39)62-48(49)31-18-30(5-4-16-54)45(58)42(19-31)59-3/h6,9-14,17-19,27,32-33,37,48,50-52,54-58H,4-5,7-8,15-16,20-26H2,1-3H3
InChIKeyGYNGHJCZLXUWAF-UHFFFAOYSA-N
MW847.02 g/mol
LogP3.37
Rot. Bonds16

About 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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 163133200) has the molecular formula C49H58N4O9 and a molecular weight of 847.02 g/mol. Its IUPAC name is 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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 Name11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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 CID163133200
Molecular FormulaC49H58N4O9
Molecular Weight847.02 g/mol
Exact Mass846.42
IUPAC Name11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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
SMILESCNCOC1(CNCNCC(C)O)Cc2c3c(c4c(c2OC1c1cc(CCCO)c(O)c(OC)c1)CCC(CO)O4)-c1ccc(O)c2c1C(C3)C(c1ccc3c(c1)=CCN=3)C=C2
InChIInChI=1S/C49H58N4O9/c1-27(56)22-51-25-52-24-49(60-26-50-2)21-39-38-20-37-33(28-6-12-40-29(17-28)14-15-53-40)9-10-34-41(57)13-11-35(43(34)37)44(38)47-36(8-7-32(23-55)61-47)46(39)62-48(49)31-18-30(5-4-16-54)45(58)42(19-31)59-3/h6,9-14,17-19,27,32-33,37,48,50-52,54-58H,4-5,7-8,15-16,20-26H2,1-3H3
InChIKeyGYNGHJCZLXUWAF-UHFFFAOYSA-N
XLogP3.37
TPSA186.52 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.02
LogP ≤ 53.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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 163133200) is 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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 CNCOC1(CNCNCC(C)O)Cc2c3c(c4c(c2OC1c1cc(CCCO)c(O)c(OC)c1)CCC(CO)O4)-c1ccc(O)c2c1C(C3)C(c1ccc3c(c1)=CCN=3)C=C2.
What is the InChIKey of 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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 GYNGHJCZLXUWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N4O9/c1-27(56)22-51-25-52-24-49(60-26-50-2)21-39-38-20-37-33(28-6-12-40-29(17-28)14-15-53-40)9-10-34-41(57)13-11-35(43(34)37)44(38)47-36(8-7-32(23-55)61-47)46(39)62-48(49)31-18-30(5-4-16-54)45(58)42(19-31)59-3/h6,9-14,17-19,27,32-33,37,48,50-52,54-58H,4-5,7-8,15-16,20-26H2,1-3H3.
What are the key properties of 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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 847.02 g/mol, XLogP of 3.37, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-12-[[(2-hydroxypropylamino)methylamino]methyl]-18-(2H-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 163133200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).