12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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

C53H66N4O9 — CID 163035572

IUPAC12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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
SMILESCNCOC1(CNCNCC(C)(O)CC(C)C)Cc2c3c(c4c(c2OC1c1cc(CCCO)c(O)c(OC)c1)CCC(CO)O4)-c1ccc(O)c2c1C(C3)C(c1ccc3[nH]ccc3c1)C=C2
InChIInChI=1S/C53H66N4O9/c1-30(2)23-52(3,62)26-55-28-56-27-53(64-29-54-4)24-42-41-22-40-36(31-8-14-43-32(19-31)16-17-57-43)11-12-37-44(60)15-13-38(46(37)40)47(41)50-39(10-9-35(25-59)65-50)49(42)66-51(53)34-20-33(7-6-18-58)48(61)45(21-34)63-5/h8,11-17,19-21,30,35-36,40,51,54-62H,6-7,9-10,18,22-29H2,1-5H3
InChIKeyCBZLDCQGSBKZPL-UHFFFAOYSA-N
MW903.13 g/mol
LogP6.86
Rot. Bonds18

About 12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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

12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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 163035572) has the molecular formula C53H66N4O9 and a molecular weight of 903.13 g/mol. Its IUPAC name is 12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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 Name12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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 CID163035572
Molecular FormulaC53H66N4O9
Molecular Weight903.13 g/mol
Exact Mass902.48
IUPAC Name12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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
SMILESCNCOC1(CNCNCC(C)(O)CC(C)C)Cc2c3c(c4c(c2OC1c1cc(CCCO)c(O)c(OC)c1)CCC(CO)O4)-c1ccc(O)c2c1C(C3)C(c1ccc3[nH]ccc3c1)C=C2
InChIInChI=1S/C53H66N4O9/c1-30(2)23-52(3,62)26-55-28-56-27-53(64-29-54-4)24-42-41-22-40-36(31-8-14-43-32(19-31)16-17-57-43)11-12-37-44(60)15-13-38(46(37)40)47(41)50-39(10-9-35(25-59)65-50)49(42)66-51(53)34-20-33(7-6-18-58)48(61)45(21-34)63-5/h8,11-17,19-21,30,35-36,40,51,54-62H,6-7,9-10,18,22-29H2,1-5H3
InChIKeyCBZLDCQGSBKZPL-UHFFFAOYSA-N
XLogP6.86
TPSA189.95 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500903.13
LogP ≤ 56.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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 12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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 12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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 163035572) is 12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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 12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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 12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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 CNCOC1(CNCNCC(C)(O)CC(C)C)Cc2c3c(c4c(c2OC1c1cc(CCCO)c(O)c(OC)c1)CCC(CO)O4)-c1ccc(O)c2c1C(C3)C(c1ccc3[nH]ccc3c1)C=C2.
What is the InChIKey of 12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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 CBZLDCQGSBKZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66N4O9/c1-30(2)23-52(3,62)26-55-28-56-27-53(64-29-54-4)24-42-41-22-40-36(31-8-14-43-32(19-31)16-17-57-43)11-12-37-44(60)15-13-38(46(37)40)47(41)50-39(10-9-35(25-59)65-50)49(42)66-51(53)34-20-33(7-6-18-58)48(61)45(21-34)63-5/h8,11-17,19-21,30,35-36,40,51,54-62H,6-7,9-10,18,22-29H2,1-5H3.
What are the key properties of 12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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?
12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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 903.13 g/mol, XLogP of 6.86, 18 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]methyl]-11-[4-hydroxy-3-(3-hydroxypropyl)-5-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 163035572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).