butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate

C49H77NO11S — CID 44575891

About butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate

butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate (PubChem CID 44575891) has the molecular formula C49H77NO11S and a molecular weight of 888.22 g/mol. Its IUPAC name is butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate.

Molecular Properties

• Compound Name: butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate
• PubChem CID: 44575891
• Molecular Formula: C49H77NO11S
• Molecular Weight: 888.22 g/mol
• Exact Mass: 887.52
• IUPAC Name: butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate
• SMILES: CCC(C)OC(=O)C1(C)CCC(C)CC(O)C(C)C(=O)C(C)/C=C\CC(C)C(O)C(O)C(OC)/C(C)=C/C=C/C(C)C(C(C)(O)/C=C(/C)Cc2csc(C3(C)OC3C)n2)OC1=O
• InChI: InChI=1S/C49H77NO11S/c1-15-34(8)59-45(55)47(11)23-22-28(2)25-38(51)35(9)39(52)30(4)18-16-19-31(5)40(53)41(54)42(58-14)32(6)20-17-21-33(7)43(60-46(47)56)48(12,57)26-29(3)24-37-27-62-44(50-37)49(13)36(10)61-49/h16-18,20-21,26-28,30-31,33-36,38,40-43,51,53-54,57H,15,19,22-25H2,1-14H3/b18-16-,21-17+,29-26-,32-20+
• InChIKey: URMWWQIISTTXDV-KWNIIMEHSA-N
• XLogP: 7.76
• TPSA: 185.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.22
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate?

The IUPAC name of butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate (CID 44575891) is butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate.

What is the SMILES notation for butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate?

The canonical SMILES for butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate is CCC(C)OC(=O)C1(C)CCC(C)CC(O)C(C)C(=O)C(C)/C=C\CC(C)C(O)C(O)C(OC)/C(C)=C/C=C/C(C)C(C(C)(O)/C=C(/C)Cc2csc(C3(C)OC3C)n2)OC1=O.

What is the InChIKey of butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate?

The InChIKey is URMWWQIISTTXDV-KWNIIMEHSA-N. The full InChI is InChI=1S/C49H77NO11S/c1-15-34(8)59-45(55)47(11)23-22-28(2)25-38(51)35(9)39(52)30(4)18-16-19-31(5)40(53)41(54)42(58-14)32(6)20-17-21-33(7)43(60-46(47)56)48(12,57)26-29(3)24-37-27-62-44(50-37)49(13)36(10)61-49/h16-18,20-21,26-28,30-31,33-36,38,40-43,51,53-54,57H,15,19,22-25H2,1-14H3/b18-16-,21-17+,29-26-,32-20+.

What are the key properties of butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate?

butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate has a molecular weight of 888.22 g/mol, XLogP of 7.76, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl (12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-triene-3-carboxylate is sourced from PubChem (CID 44575891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).