(2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide

C28H44N4O5S — CID 158381001

About (2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide

(2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide (PubChem CID 158381001) has the molecular formula C28H44N4O5S and a molecular weight of 548.75 g/mol. Its IUPAC name is (2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide.

Molecular Properties

• Compound Name: (2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide
• PubChem CID: 158381001
• Molecular Formula: C28H44N4O5S
• Molecular Weight: 548.75 g/mol
• Exact Mass: 548.30
• IUPAC Name: (2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide
• SMILES: C/C(=C\c1csc(C)n1)[C@H](C[C@@H]1O[C@]1(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@H](C)O)N=[N+]=[N-].O=C=O
• InChI: InChI=1S/C27H44N4O3S.CO2/c1-16(18(3)19(4)25(33)26(7,8)20(5)32)11-10-12-27(9)24(34-27)14-23(30-31-28)17(2)13-22-15-35-21(6)29-22;2-1-3/h13,15-16,18-20,23-24,32H,10-12,14H2,1-9H3;/b17-13+;/t16-,18-,19+,20-,23-,24-,27+;/m0./s1
• InChIKey: GVUBZGOXMZVUDJ-GNBVKLFGSA-N
• XLogP: 6.55
• TPSA: 145.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.75
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide?

The IUPAC name of (2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide (CID 158381001) is (2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide.

What is the SMILES notation for (2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide?

The canonical SMILES for (2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide is C/C(=C\c1csc(C)n1)[C@H](C[C@@H]1O[C@]1(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@H](C)O)N=[N+]=[N-].O=C=O.

What is the InChIKey of (2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide?

The InChIKey is GVUBZGOXMZVUDJ-GNBVKLFGSA-N. The full InChI is InChI=1S/C27H44N4O3S.CO2/c1-16(18(3)19(4)25(33)26(7,8)20(5)32)11-10-12-27(9)24(34-27)14-23(30-31-28)17(2)13-22-15-35-21(6)29-22;2-1-3/h13,15-16,18-20,23-24,32H,10-12,14H2,1-9H3;/b17-13+;/t16-,18-,19+,20-,23-,24-,27+;/m0./s1.

What are the key properties of (2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide?

(2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide has a molecular weight of 548.75 g/mol, XLogP of 6.55, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide is sourced from PubChem (CID 158381001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).