(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid

C67H105N3O16 — CID 11446210

About (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid (PubChem CID 11446210) has the molecular formula C67H105N3O16 and a molecular weight of 1208.58 g/mol. Its IUPAC name is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid
• PubChem CID: 11446210
• Molecular Formula: C67H105N3O16
• Molecular Weight: 1208.58 g/mol
• Exact Mass: 1207.75
• IUPAC Name: (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid
• SMILES: CCCCCC(=O)N/C(N)=N/CCCC(O)CC(O)C/C=C/C(O)CC(O)C/C=C/C(O)CC(O)CC(O)C/C=C/C(O)CC(O)C(=O)C(C)C(O)/C=C\C=C\C=C\C=C\C=C\C=C\C(O)C(C)C(O)C(C)/C=C/CC/C=C/C=C/C=C(\C)C(=O)O
• InChI: InChI=1S/C67H105N3O16/c1-6-7-21-41-63(82)70-67(68)69-42-29-38-57(76)44-54(73)33-26-32-52(71)43-53(72)34-27-35-55(74)45-59(78)46-56(75)36-28-37-58(77)47-62(81)65(84)51(5)61(80)40-25-20-16-11-9-8-10-15-19-24-39-60(79)50(4)64(83)48(2)30-22-17-13-12-14-18-23-31-49(3)66(85)86/h8-12,14-16,18-20,22-28,30-32,35,37,39-40,48,50-62,64,71-81,83H,6-7,13,17,21,29,33-34,36,38,41-47H2,1-5H3,(H,85,86)(H3,68,69,70,82)/b10-8+,11-9+,14-12+,19-15+,20-16+,23-18+,30-22+,32-26+,35-27+,37-28+,39-24+,40-25-,49-31+
• InChIKey: BSALMHIJFFURKM-OTMCQGSMSA-N
• XLogP: 6.19
• TPSA: 364.61 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 47
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1208.58
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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 (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?

The IUPAC name of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid (CID 11446210) is (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid.

What is the SMILES notation for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?

The canonical SMILES for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid is CCCCCC(=O)N/C(N)=N/CCCC(O)CC(O)C/C=C/C(O)CC(O)C/C=C/C(O)CC(O)CC(O)C/C=C/C(O)CC(O)C(=O)C(C)C(O)/C=C\C=C\C=C\C=C\C=C\C=C\C(O)C(C)C(O)C(C)/C=C/CC/C=C/C=C/C=C(\C)C(=O)O.

What is the InChIKey of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?

The InChIKey is BSALMHIJFFURKM-OTMCQGSMSA-N. The full InChI is InChI=1S/C67H105N3O16/c1-6-7-21-41-63(82)70-67(68)69-42-29-38-57(76)44-54(73)33-26-32-52(71)43-53(72)34-27-35-55(74)45-59(78)46-56(75)36-28-37-58(77)47-62(81)65(84)51(5)61(80)40-25-20-16-11-9-8-10-15-19-24-39-60(79)50(4)64(83)48(2)30-22-17-13-12-14-18-23-31-49(3)66(85)86/h8-12,14-16,18-20,22-28,30-32,35,37,39-40,48,50-62,64,71-81,83H,6-7,13,17,21,29,33-34,36,38,41-47H2,1-5H3,(H,85,86)(H3,68,69,70,82)/b10-8+,11-9+,14-12+,19-15+,20-16+,23-18+,30-22+,32-26+,35-27+,37-28+,39-24+,40-25-,49-31+.

What are the key properties of (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid?

(2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid has a molecular weight of 1208.58 g/mol, XLogP of 6.19, 47 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,10E,16E,18E,20E,22E,24E,26Z,34E,42E,48E)-56-[[amino-(hexanoylamino)methylidene]amino]-13,15,28,31,33,37,39,41,45,47,51,53-dodecahydroxy-2,12,14,29-tetramethyl-30-oxohexapentaconta-2,4,6,10,16,18,20,22,24,26,34,42,48-tridecaenoic acid is sourced from PubChem (CID 11446210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).