3-hydroxybutan-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

C49H77NO12S — CID 44575892

IUPAC3-hydroxybutan-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
SMILESCOC1/C(C)=C/C=C/C(C)C(C(C)(O)/C=C(/C)Cc2csc(C3(C)OC3C)n2)OC(=O)C(C)(C(=O)OC(C)C(C)O)CCC(C)CC(O)C(C)C(=O)C(C)/C=C\CC(C)C(O)C1O
InChIInChI=1S/C49H77NO12S/c1-27-21-22-47(11,45(56)60-35(9)34(8)51)46(57)61-43(48(12,58)25-28(2)23-37-26-63-44(50-37)49(13)36(10)62-49)32(6)20-16-19-31(5)42(59-14)41(55)40(54)30(4)18-15-17-29(3)39(53)33(7)38(52)24-27/h15-17,19-20,25-27,29-30,32-36,38,40-43,51-52,54-55,58H,18,21-24H2,1-14H3/b17-15-,20-16+,28-25-,31-19+
InChIKeyGEZYTHULLIKGHQ-SADQWLRDSA-N
MW904.22 g/mol
LogP6.73
Rot. Bonds9

About 3-hydroxybutan-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

3-hydroxybutan-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 44575892) has the molecular formula C49H77NO12S and a molecular weight of 904.22 g/mol. Its IUPAC name is 3-hydroxybutan-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 Name3-hydroxybutan-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 CID44575892
Molecular FormulaC49H77NO12S
Molecular Weight904.22 g/mol
Exact Mass903.52
IUPAC Name3-hydroxybutan-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
SMILESCOC1/C(C)=C/C=C/C(C)C(C(C)(O)/C=C(/C)Cc2csc(C3(C)OC3C)n2)OC(=O)C(C)(C(=O)OC(C)C(C)O)CCC(C)CC(O)C(C)C(=O)C(C)/C=C\CC(C)C(O)C1O
InChIInChI=1S/C49H77NO12S/c1-27-21-22-47(11,45(56)60-35(9)34(8)51)46(57)61-43(48(12,58)25-28(2)23-37-26-63-44(50-37)49(13)36(10)62-49)32(6)20-16-19-31(5)42(59-14)41(55)40(54)30(4)18-15-17-29(3)39(53)33(7)38(52)24-27/h15-17,19-20,25-27,29-30,32-36,38,40-43,51-52,54-55,58H,18,21-24H2,1-14H3/b17-15-,20-16+,28-25-,31-19+
InChIKeyGEZYTHULLIKGHQ-SADQWLRDSA-N
XLogP6.73
TPSA205.47 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.22
LogP ≤ 56.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

Analyze 3-hydroxybutan-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutan-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 3-hydroxybutan-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 44575892) is 3-hydroxybutan-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 3-hydroxybutan-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 3-hydroxybutan-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 COC1/C(C)=C/C=C/C(C)C(C(C)(O)/C=C(/C)Cc2csc(C3(C)OC3C)n2)OC(=O)C(C)(C(=O)OC(C)C(C)O)CCC(C)CC(O)C(C)C(=O)C(C)/C=C\CC(C)C(O)C1O.
What is the InChIKey of 3-hydroxybutan-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 GEZYTHULLIKGHQ-SADQWLRDSA-N. The full InChI is InChI=1S/C49H77NO12S/c1-27-21-22-47(11,45(56)60-35(9)34(8)51)46(57)61-43(48(12,58)25-28(2)23-37-26-63-44(50-37)49(13)36(10)62-49)32(6)20-16-19-31(5)42(59-14)41(55)40(54)30(4)18-15-17-29(3)39(53)33(7)38(52)24-27/h15-17,19-20,25-27,29-30,32-36,38,40-43,51-52,54-55,58H,18,21-24H2,1-14H3/b17-15-,20-16+,28-25-,31-19+.
What are the key properties of 3-hydroxybutan-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?
3-hydroxybutan-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 904.22 g/mol, XLogP of 6.73, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutan-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 44575892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).