49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid

C63H99N3O19S — CID 72613011

About 49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid

49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid (PubChem CID 72613011) has the molecular formula C63H99N3O19S and a molecular weight of 1234.55 g/mol. Its IUPAC name is 49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid.

Molecular Properties

• Compound Name: 49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid
• PubChem CID: 72613011
• Molecular Formula: C63H99N3O19S
• Molecular Weight: 1234.55 g/mol
• Exact Mass: 1233.66
• IUPAC Name: 49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid
• SMILES: CC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C1OC1CC(O)CC(O)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C63H99N3O19S/c1-43(26-19-15-11-10-12-16-20-27-44(2)62(79)80)60(78)46(4)55(75)33-21-17-13-8-6-5-7-9-14-18-22-34-58(85-86(81,82)83)45(3)56(76)41-53(73)38-49(69)29-23-28-47(67)36-52(72)37-48(68)30-24-31-51(71)40-57(77)61-59(84-61)42-54(74)39-50(70)32-25-35-66-63(64)65/h5-10,12-14,16-24,26-27,29-30,33,43,45-55,57-61,67-75,77-78H,11,15,25,28,31-32,34-42H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83)
• InChIKey: ZTTGGSQTGZHDDG-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 417.43 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 47
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid?

The IUPAC name of 49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid (CID 72613011) is 49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid.

What is the SMILES notation for 49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid?

The canonical SMILES for 49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid is CC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C1OC1CC(O)CC(O)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid?

The InChIKey is ZTTGGSQTGZHDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H99N3O19S/c1-43(26-19-15-11-10-12-16-20-27-44(2)62(79)80)60(78)46(4)55(75)33-21-17-13-8-6-5-7-9-14-18-22-34-58(85-86(81,82)83)45(3)56(76)41-53(73)38-49(69)29-23-28-47(67)36-52(72)37-48(68)30-24-31-51(71)40-57(77)61-59(84-61)42-54(74)39-50(70)32-25-35-66-63(64)65/h5-10,12-14,16-24,26-27,29-30,33,43,45-55,57-61,67-75,77-78H,11,15,25,28,31-32,34-42H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83).

What are the key properties of 49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid?

49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid has a molecular weight of 1234.55 g/mol, XLogP of 4.27, 47 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 49-[3-[7-(diaminomethylideneamino)-2,4-dihydroxyheptyl]oxiran-2-yl]-13,15,33,35,39,41,43,47,49-nonahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxynonatetraconta-2,4,6,10,16,18,20,22,24,26,36,44-dodecaenoic acid is sourced from PubChem (CID 72613011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).