24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol

C55H68N4O10 — CID 163099522

IUPAC24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol
SMILESCNCOC12Cc3c4c(c5c(c3OC1c1cc(CCCO)c(O)c(c1)OC(CO)CC#CC2NCNCC(C)(O)CC(C)C)CCC(CO)O5)-c1ccc(O)cc1C(Cc1ccc2[nH]ccc2c1)C4
InChIInChI=1S/C55H68N4O10/c1-32(2)25-54(3,65)29-57-30-59-48-9-5-8-39(27-61)67-47-23-37(21-35(50(47)64)7-6-18-60)53-55(48,66-31-56-4)26-45-44-22-36(20-33-10-15-46-34(19-33)16-17-58-46)43-24-38(63)11-13-41(43)49(44)52-42(51(45)69-53)14-12-40(28-62)68-52/h10-11,13,15-17,19,21,23-24,32,36,39-40,48,53,56-65H,6-8,12,14,18,20,22,25-31H2,1-4H3
InChIKeyXMHNCFWJFKRRBB-UHFFFAOYSA-N
MW945.17 g/mol
LogP5.80
Rot. Bonds17

About 24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol

24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol (PubChem CID 163099522) has the molecular formula C55H68N4O10 and a molecular weight of 945.17 g/mol. Its IUPAC name is 24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol.

Molecular Properties

Compound Name24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol
PubChem CID163099522
Molecular FormulaC55H68N4O10
Molecular Weight945.17 g/mol
Exact Mass944.49
IUPAC Name24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol
SMILESCNCOC12Cc3c4c(c5c(c3OC1c1cc(CCCO)c(O)c(c1)OC(CO)CC#CC2NCNCC(C)(O)CC(C)C)CCC(CO)O5)-c1ccc(O)cc1C(Cc1ccc2[nH]ccc2c1)C4
InChIInChI=1S/C55H68N4O10/c1-32(2)25-54(3,65)29-57-30-59-48-9-5-8-39(27-61)67-47-23-37(21-35(50(47)64)7-6-18-60)53-55(48,66-31-56-4)26-45-44-22-36(20-33-10-15-46-34(19-33)16-17-58-46)43-24-38(63)11-13-41(43)49(44)52-42(51(45)69-53)14-12-40(28-62)68-52/h10-11,13,15-17,19,21,23-24,32,36,39-40,48,53,56-65H,6-8,12,14,18,20,22,25-31H2,1-4H3
InChIKeyXMHNCFWJFKRRBB-UHFFFAOYSA-N
XLogP5.80
TPSA210.18 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500945.17
LogP ≤ 55.80
H-Bond Donors ≤ 510
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol?
The IUPAC name of 24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol (CID 163099522) is 24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol.
What is the SMILES notation for 24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol?
The canonical SMILES for 24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol is CNCOC12Cc3c4c(c5c(c3OC1c1cc(CCCO)c(O)c(c1)OC(CO)CC#CC2NCNCC(C)(O)CC(C)C)CCC(CO)O5)-c1ccc(O)cc1C(Cc1ccc2[nH]ccc2c1)C4.
What is the InChIKey of 24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol?
The InChIKey is XMHNCFWJFKRRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68N4O10/c1-32(2)25-54(3,65)29-57-30-59-48-9-5-8-39(27-61)67-47-23-37(21-35(50(47)64)7-6-18-60)53-55(48,66-31-56-4)26-45-44-22-36(20-33-10-15-46-34(19-33)16-17-58-46)43-24-38(63)11-13-41(43)49(44)52-42(51(45)69-53)14-12-40(28-62)68-52/h10-11,13,15-17,19,21,23-24,32,36,39-40,48,53,56-65H,6-8,12,14,18,20,22,25-31H2,1-4H3.
What are the key properties of 24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol?
24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol has a molecular weight of 945.17 g/mol, XLogP of 5.80, 17 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[[(2-hydroxy-2,4-dimethylpentyl)amino]methylamino]-8,28-bis(hydroxymethyl)-32-(3-hydroxypropyl)-18-(1H-indol-5-ylmethyl)-23-(methylaminomethoxy)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(33),4,10,12(17),13,15,20,30(34),31-nonaen-25-yne-15,31-diol is sourced from PubChem (CID 163099522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).