30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid

C65H105N3O18 — CID 72613032

About 30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid

30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid (PubChem CID 72613032) has the molecular formula C65H105N3O18 and a molecular weight of 1216.56 g/mol. Its IUPAC name is 30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid.

Molecular Properties

• Compound Name: 30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid
• PubChem CID: 72613032
• Molecular Formula: C65H105N3O18
• Molecular Weight: 1216.56 g/mol
• Exact Mass: 1215.74
• IUPAC Name: 30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid
• SMILES: CC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(O)C(C)C1(CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C(O)C(O)CC(O)CC(O)CCCN=C(N)N)OCCO1)C(=O)O
• InChI: InChI=1S/C65H105N3O18/c1-45(26-19-15-11-10-12-16-20-27-46(2)63(83)84)61(81)47(3)57(77)33-21-17-13-8-6-5-7-9-14-18-22-34-58(78)48(4)65(85-36-37-86-65)44-56(76)41-51(71)30-23-28-49(69)38-54(74)39-50(70)29-24-31-53(73)42-59(79)62(82)60(80)43-55(75)40-52(72)32-25-35-68-64(66)67/h5-10,12-14,16-24,26-27,29-30,33,45,47-62,69-82H,11,15,25,28,31-32,34-44H2,1-4H3,(H,83,84)(H4,66,67,68)
• InChIKey: NSCMNGPMPQJOOT-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 403.38 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 46
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.56
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	17
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 30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid?

The IUPAC name of 30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid (CID 72613032) is 30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid.

What is the SMILES notation for 30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid?

The canonical SMILES for 30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid is CC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(O)C(C)C1(CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C(O)C(O)CC(O)CC(O)CCCN=C(N)N)OCCO1)C(=O)O.

What is the InChIKey of 30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid?

The InChIKey is NSCMNGPMPQJOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H105N3O18/c1-45(26-19-15-11-10-12-16-20-27-46(2)63(83)84)61(81)47(3)57(77)33-21-17-13-8-6-5-7-9-14-18-22-34-58(78)48(4)65(85-36-37-86-65)44-56(76)41-51(71)30-23-28-49(69)38-54(74)39-50(70)29-24-31-53(73)42-59(79)62(82)60(80)43-55(75)40-52(72)32-25-35-68-64(66)67/h5-10,12-14,16-24,26-27,29-30,33,45,47-62,69-82H,11,15,25,28,31-32,34-44H2,1-4H3,(H,83,84)(H4,66,67,68).

What are the key properties of 30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid?

30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid has a molecular weight of 1216.56 g/mol, XLogP of 3.57, 46 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 30-[2-[27-(diaminomethylideneamino)-2,4,8,10,12,16,18,19,20,22,24-undecahydroxyheptacosa-5,13-dienyl]-1,3-dioxolan-2-yl]-13,15,29-trihydroxy-2,12,14-trimethylhentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid is sourced from PubChem (CID 72613032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).