11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one

C64H92N2O13S2 — CID 162856205

IUPAC11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one
SMILESCOc1cc(CC2C(O)CSSC(CCO)c3cc(O)c(OC4CCC5CNCC6C#CC7(CC(C)CCC7CCC(O)C7C(CCCOC8CCCCC8)NC(=O)C7C#CC6)C5C4)cc3CCC(OCO)CC2O)cc(OC)c1O
InChIInChI=1S/C64H92N2O13S2/c1-39-14-17-44-18-21-53(69)61-48(63(74)66-52(61)13-8-26-77-45-10-5-4-6-11-45)12-7-9-40-22-24-64(44,34-39)51-31-47(20-16-43(51)36-65-35-40)79-57-30-42-15-19-46(78-38-68)32-54(70)50(27-41-28-58(75-2)62(73)59(29-41)76-3)56(72)37-80-81-60(23-25-67)49(42)33-55(57)71/h28-30,33,39-40,43-48,50-54,56,60-61,65,67-73H,4-6,8-11,13-21,23,25-27,31-32,34-38H2,1-3H3,(H,66,74)
InChIKeyKVHPZYAIPOJDSD-UHFFFAOYSA-N
MW1161.57 g/mol
LogP8.39
Rot. Bonds15

About 11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one

11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one (PubChem CID 162856205) has the molecular formula C64H92N2O13S2 and a molecular weight of 1161.57 g/mol. Its IUPAC name is 11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one.

Molecular Properties

Compound Name11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one
PubChem CID162856205
Molecular FormulaC64H92N2O13S2
Molecular Weight1161.57 g/mol
Exact Mass1160.60
IUPAC Name11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one
SMILESCOc1cc(CC2C(O)CSSC(CCO)c3cc(O)c(OC4CCC5CNCC6C#CC7(CC(C)CCC7CCC(O)C7C(CCCOC8CCCCC8)NC(=O)C7C#CC6)C5C4)cc3CCC(OCO)CC2O)cc(OC)c1O
InChIInChI=1S/C64H92N2O13S2/c1-39-14-17-44-18-21-53(69)61-48(63(74)66-52(61)13-8-26-77-45-10-5-4-6-11-45)12-7-9-40-22-24-64(44,34-39)51-31-47(20-16-43(51)36-65-35-40)79-57-30-42-15-19-46(78-38-68)32-54(70)50(27-41-28-58(75-2)62(73)59(29-41)76-3)56(72)37-80-81-60(23-25-67)49(42)33-55(57)71/h28-30,33,39-40,43-48,50-54,56,60-61,65,67-73H,4-6,8-11,13-21,23,25-27,31-32,34-38H2,1-3H3,(H,66,74)
InChIKeyKVHPZYAIPOJDSD-UHFFFAOYSA-N
XLogP8.39
TPSA228.89 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001161.57
LogP ≤ 58.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one?
The IUPAC name of 11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one (CID 162856205) is 11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one.
What is the SMILES notation for 11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one?
The canonical SMILES for 11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one is COc1cc(CC2C(O)CSSC(CCO)c3cc(O)c(OC4CCC5CNCC6C#CC7(CC(C)CCC7CCC(O)C7C(CCCOC8CCCCC8)NC(=O)C7C#CC6)C5C4)cc3CCC(OCO)CC2O)cc(OC)c1O.
What is the InChIKey of 11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one?
The InChIKey is KVHPZYAIPOJDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H92N2O13S2/c1-39-14-17-44-18-21-53(69)61-48(63(74)66-52(61)13-8-26-77-45-10-5-4-6-11-45)12-7-9-40-22-24-64(44,34-39)51-31-47(20-16-43(51)36-65-35-40)79-57-30-42-15-19-46(78-38-68)32-54(70)50(27-41-28-58(75-2)62(73)59(29-41)76-3)56(72)37-80-81-60(23-25-67)49(42)33-55(57)71/h28-30,33,39-40,43-48,50-54,56,60-61,65,67-73H,4-6,8-11,13-21,23,25-27,31-32,34-38H2,1-3H3,(H,66,74).
What are the key properties of 11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one?
11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one has a molecular weight of 1161.57 g/mol, XLogP of 8.39, 15 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-cyclohexyloxypropyl)-9-hydroxy-3-methyl-25-[[6,8,16-trihydroxy-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-trien-15-yl]oxy]-12,20-diazapentacyclo[16.9.2.01,6.010,14.022,27]nonacosa-15,28-diyn-13-one is sourced from PubChem (CID 162856205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).