(6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid

C28H46N2O4S — CID 59990602

About (6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid

(6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid (PubChem CID 59990602) has the molecular formula C28H46N2O4S and a molecular weight of 506.75 g/mol. Its IUPAC name is (6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid.

Molecular Properties

• Compound Name: (6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
• PubChem CID: 59990602
• Molecular Formula: C28H46N2O4S
• Molecular Weight: 506.75 g/mol
• Exact Mass: 506.32
• IUPAC Name: (6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
• SMILES: C/C(=C/CC(N)/C(C)=C/c1csc(C)n1)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)C(O)CC(=O)O
• InChI: InChI=1S/C28H46N2O4S/c1-17(12-13-24(29)19(3)14-23-16-35-22(6)30-23)10-9-11-18(2)20(4)21(5)27(34)28(7,8)25(31)15-26(32)33/h12,14,16,18,20-21,24-25,31H,9-11,13,15,29H2,1-8H3,(H,32,33)/b17-12-,19-14+/t18-,20-,21+,24?,25?/m0/s1
• InChIKey: KCAZESQISGRFPS-TUAIUGDASA-N
• XLogP: 6.03
• TPSA: 113.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.75
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?

The IUPAC name of (6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid (CID 59990602) is (6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid.

What is the SMILES notation for (6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?

The canonical SMILES for (6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid is C/C(=C/CC(N)/C(C)=C/c1csc(C)n1)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)C(O)CC(=O)O.

What is the InChIKey of (6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?

The InChIKey is KCAZESQISGRFPS-TUAIUGDASA-N. The full InChI is InChI=1S/C28H46N2O4S/c1-17(12-13-24(29)19(3)14-23-16-35-22(6)30-23)10-9-11-18(2)20(4)21(5)27(34)28(7,8)25(31)15-26(32)33/h12,14,16,18,20-21,24-25,31H,9-11,13,15,29H2,1-8H3,(H,32,33)/b17-12-,19-14+/t18-,20-,21+,24?,25?/m0/s1.

What are the key properties of (6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid?

(6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid has a molecular weight of 506.75 g/mol, XLogP of 6.03, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid is sourced from PubChem (CID 59990602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).