(6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid

C30H43Cl3N2O7S — CID 91052356

About (6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid

(6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid (PubChem CID 91052356) has the molecular formula C30H43Cl3N2O7S and a molecular weight of 682.11 g/mol. Its IUPAC name is (6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid.

Molecular Properties

• Compound Name: (6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid
• PubChem CID: 91052356
• Molecular Formula: C30H43Cl3N2O7S
• Molecular Weight: 682.11 g/mol
• Exact Mass: 680.19
• IUPAC Name: (6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid
• SMILES: CC(C=CC[C@H](C)C(OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)C(O)CC(=O)O)=CC[C@H](N)C(C)=Cc1csc(C)n1
• InChI: InChI=1S/C30H43Cl3N2O7S/c1-17(11-12-23(34)19(3)13-22-15-43-21(5)35-22)9-8-10-18(2)26(42-28(40)41-16-30(31,32)33)20(4)27(39)29(6,7)24(36)14-25(37)38/h8-9,11,13,15,18,20,23-24,26,36H,10,12,14,16,34H2,1-7H3,(H,37,38)/t18-,20+,23-,24?,26?/m0/s1
• InChIKey: JWQOYZKVTRMZRY-JSEGOIJSSA-N
• XLogP: 7.06
• TPSA: 149.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.11
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid?

The IUPAC name of (6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid (CID 91052356) is (6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid.

What is the SMILES notation for (6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid?

The canonical SMILES for (6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid is CC(C=CC[C@H](C)C(OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)C(O)CC(=O)O)=CC[C@H](N)C(C)=Cc1csc(C)n1.

What is the InChIKey of (6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid?

The InChIKey is JWQOYZKVTRMZRY-JSEGOIJSSA-N. The full InChI is InChI=1S/C30H43Cl3N2O7S/c1-17(11-12-23(34)19(3)13-22-15-43-21(5)35-22)9-8-10-18(2)26(42-28(40)41-16-30(31,32)33)20(4)27(39)29(6,7)24(36)14-25(37)38/h8-9,11,13,15,18,20,23-24,26,36H,10,12,14,16,34H2,1-7H3,(H,37,38)/t18-,20+,23-,24?,26?/m0/s1.

What are the key properties of (6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid?

(6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid has a molecular weight of 682.11 g/mol, XLogP of 7.06, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid is sourced from PubChem (CID 91052356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).