63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid

C67H105NO16 — CID 162975459

About 63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid

63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid (PubChem CID 162975459) has the molecular formula C67H105NO16 and a molecular weight of 1180.57 g/mol. Its IUPAC name is 63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid.

Molecular Properties

• Compound Name: 63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid
• PubChem CID: 162975459
• Molecular Formula: C67H105NO16
• Molecular Weight: 1180.57 g/mol
• Exact Mass: 1179.74
• IUPAC Name: 63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid
• SMILES: CC(=CC=CC=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CCC(O)C(C)C(=O)CC(O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)CC(O)C=CCC(O)C=CCC(O)CC(O)CCCCN)C(=O)O
• InChI: InChI=1S/C67H105NO16/c1-49(30-21-17-13-9-6-5-7-10-14-18-22-31-50(2)67(83)84)66(82)52(4)64(80)40-24-20-16-12-8-11-15-19-23-39-63(79)51(3)65(81)48-62(78)47-61(77)45-58(74)38-29-37-57(73)44-60(76)46-59(75)43-56(72)36-28-34-53(69)33-27-35-55(71)42-54(70)32-25-26-41-68/h5-12,14-16,18-24,27-31,33,36,38,40,49,51-64,66,69-80,82H,13,17,25-26,32,34-35,37,39,41-48,68H2,1-4H3,(H,83,84)
• InChIKey: UDHUSHDWZRJLRJ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 343.38 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 48
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1180.57
LogP ≤ 5	6.62
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid?

The IUPAC name of 63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid (CID 162975459) is 63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid.

What is the SMILES notation for 63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid?

The canonical SMILES for 63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid is CC(=CC=CC=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CCC(O)C(C)C(=O)CC(O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)CC(O)C=CCC(O)C=CCC(O)CC(O)CCCCN)C(=O)O.

What is the InChIKey of 63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid?

The InChIKey is UDHUSHDWZRJLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H105NO16/c1-49(30-21-17-13-9-6-5-7-10-14-18-22-31-50(2)67(83)84)66(82)52(4)64(80)40-24-20-16-12-8-11-15-19-23-39-63(79)51(3)65(81)48-62(78)47-61(77)45-58(74)38-29-37-57(73)44-60(76)46-59(75)43-56(72)36-28-34-53(69)33-27-35-55(71)42-54(70)32-25-26-41-68/h5-12,14-16,18-24,27-31,33,36,38,40,49,51-64,66,69-80,82H,13,17,25-26,32,34-35,37,39,41-48,68H2,1-4H3,(H,83,84).

What are the key properties of 63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid?

63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid has a molecular weight of 1180.57 g/mol, XLogP of 6.62, 48 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 63-amino-17,19,31,35,37,39,43,45,47,49,53,57,59-tridecahydroxy-2,16,18,32-tetramethyl-33-oxotrihexaconta-2,4,6,8,10,14,20,22,24,26,28,40,50,54-tetradecaenoic acid is sourced from PubChem (CID 162975459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).