[(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate

C38H67N3O14S — CID 59980941

IUPAC[(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate
SMILESC/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/C38H67N3O14S/c1-3-4-5-6-18-37(55-56(52,53)54)26(2)36(51)25-35(50)24-32(47)16-9-15-31(46)23-34(49)22-30(45)14-8-13-28(43)20-27(42)11-7-12-29(44)21-33(48)17-10-19-41-38(39)40/h3-9,11,14,16,26-35,37,42-50H,10,12-13,15,17-25H2,1-2H3,(H4,39,40,41)(H,52,53,54)/b4-3+,6-5+,11-7+,14-8+,16-9+
InChIKeyNVLVVZDQGRDOBW-AUUSPWERSA-N
MW822.03 g/mol
LogP0.38
Rot. Bonds32

About [(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate

[(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate (PubChem CID 59980941) has the molecular formula C38H67N3O14S and a molecular weight of 822.03 g/mol. Its IUPAC name is [(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate
PubChem CID59980941
Molecular FormulaC38H67N3O14S
Molecular Weight822.03 g/mol
Exact Mass821.43
IUPAC Name[(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate
SMILESC/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/C38H67N3O14S/c1-3-4-5-6-18-37(55-56(52,53)54)26(2)36(51)25-35(50)24-32(47)16-9-15-31(46)23-34(49)22-30(45)14-8-13-28(43)20-27(42)11-7-12-29(44)21-33(48)17-10-19-41-38(39)40/h3-9,11,14,16,26-35,37,42-50H,10,12-13,15,17-25H2,1-2H3,(H4,39,40,41)(H,52,53,54)/b4-3+,6-5+,11-7+,14-8+,16-9+
InChIKeyNVLVVZDQGRDOBW-AUUSPWERSA-N
XLogP0.38
TPSA327.14 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.03
LogP ≤ 50.38
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 [(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate?
The IUPAC name of [(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate (CID 59980941) is [(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate.
What is the SMILES notation for [(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate?
The canonical SMILES for [(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate is 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 [(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate?
The InChIKey is NVLVVZDQGRDOBW-AUUSPWERSA-N. The full InChI is InChI=1S/C38H67N3O14S/c1-3-4-5-6-18-37(55-56(52,53)54)26(2)36(51)25-35(50)24-32(47)16-9-15-31(46)23-34(49)22-30(45)14-8-13-28(43)20-27(42)11-7-12-29(44)21-33(48)17-10-19-41-38(39)40/h3-9,11,14,16,26-35,37,42-50H,10,12-13,15,17-25H2,1-2H3,(H4,39,40,41)(H,52,53,54)/b4-3+,6-5+,11-7+,14-8+,16-9+.
What are the key properties of [(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate?
[(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate has a molecular weight of 822.03 g/mol, XLogP of 0.38, 32 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,14E,22E,28E)-36-(diaminomethylideneamino)-11,13,17,19,21,25,27,31,33-nonahydroxy-8-methyl-9-oxohexatriaconta-2,4,14,22,28-pentaen-7-yl] hydrogen sulfate is sourced from PubChem (CID 59980941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).