[(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate

C39H67N3O14S — CID 59980899

IUPAC[(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate
SMILESC=C/C=C/C=C/CC(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N
InChIInChI=1S/C39H67N3O14S/c1-3-4-5-6-7-19-38(56-57(53,54)55)27(2)37(52)26-36(51)25-33(48)17-10-16-32(47)24-35(50)23-31(46)15-9-14-29(44)21-28(43)12-8-13-30(45)22-34(49)18-11-20-42-39(40)41/h3-10,12,15,17,27-36,38,43-51H,1,11,13-14,16,18-26H2,2H3,(H4,40,41,42)(H,53,54,55)/b5-4+,7-6+,12-8+,15-9+,17-10+
InChIKeyWDYXUJQIBVBWKM-ZTUUGOOMSA-N
MW834.04 g/mol
LogP0.55
Rot. Bonds33

About [(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate

[(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate (PubChem CID 59980899) has the molecular formula C39H67N3O14S and a molecular weight of 834.04 g/mol. Its IUPAC name is [(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate
PubChem CID59980899
Molecular FormulaC39H67N3O14S
Molecular Weight834.04 g/mol
Exact Mass833.43
IUPAC Name[(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate
SMILESC=C/C=C/C=C/CC(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N
InChIInChI=1S/C39H67N3O14S/c1-3-4-5-6-7-19-38(56-57(53,54)55)27(2)37(52)26-36(51)25-33(48)17-10-16-32(47)24-35(50)23-31(46)15-9-14-29(44)21-28(43)12-8-13-30(45)22-34(49)18-11-20-42-39(40)41/h3-10,12,15,17,27-36,38,43-51H,1,11,13-14,16,18-26H2,2H3,(H4,40,41,42)(H,53,54,55)/b5-4+,7-6+,12-8+,15-9+,17-10+
InChIKeyWDYXUJQIBVBWKM-ZTUUGOOMSA-N
XLogP0.55
TPSA327.14 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.04
LogP ≤ 50.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate?
The IUPAC name of [(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate (CID 59980899) is [(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate.
What is the SMILES notation for [(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate?
The canonical SMILES for [(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate is C=C/C=C/C=C/CC(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN=C(N)N.
What is the InChIKey of [(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate?
The InChIKey is WDYXUJQIBVBWKM-ZTUUGOOMSA-N. The full InChI is InChI=1S/C39H67N3O14S/c1-3-4-5-6-7-19-38(56-57(53,54)55)27(2)37(52)26-36(51)25-33(48)17-10-16-32(47)24-35(50)23-31(46)15-9-14-29(44)21-28(43)12-8-13-30(45)22-34(49)18-11-20-42-39(40)41/h3-10,12,15,17,27-36,38,43-51H,1,11,13-14,16,18-26H2,2H3,(H4,40,41,42)(H,53,54,55)/b5-4+,7-6+,12-8+,15-9+,17-10+.
What are the key properties of [(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate?
[(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate has a molecular weight of 834.04 g/mol, XLogP of 0.55, 33 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E,15E,23E,29E)-37-(diaminomethylideneamino)-12,14,18,20,22,26,28,32,34-nonahydroxy-9-methyl-10-oxoheptatriaconta-1,3,5,15,23,29-hexaen-8-yl] hydrogen sulfate is sourced from PubChem (CID 59980899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).