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

C49H77NO13S — CID 5459091

IUPAC[(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate
SMILESCOC1/C(C)=C/C=C/C(C)C(C(C)(O)/C=C(\C)Cc2csc(C3(C)OC3C)n2)OC(=O)C(C)(OC(=O)C(C)C(C)O)CCC(C)CC(O)C(C)C(=O)C(CO)/C=C/CC(C)C(O)C1O
InChIInChI=1S/C49H77NO13S/c1-27-20-21-48(11,63-44(57)32(6)34(8)52)46(58)61-43(47(10,59)24-28(2)22-37-26-64-45(50-37)49(12)35(9)62-49)31(5)18-14-17-30(4)42(60-13)41(56)39(54)29(3)16-15-19-36(25-51)40(55)33(7)38(53)23-27/h14-15,17-19,24,26-27,29,31-36,38-39,41-43,51-54,56,59H,16,20-23,25H2,1-13H3/b18-14+,19-15+,28-24+,30-17+
InChIKeyAPISCUCTJAAPNB-JFRCRUITSA-N
MW920.22 g/mol
LogP5.70
Rot. Bonds10

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

[(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate (PubChem CID 5459091) has the molecular formula C49H77NO13S and a molecular weight of 920.22 g/mol. Its IUPAC name is [(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate
PubChem CID5459091
Molecular FormulaC49H77NO13S
Molecular Weight920.22 g/mol
Exact Mass919.51
IUPAC Name[(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate
SMILESCOC1/C(C)=C/C=C/C(C)C(C(C)(O)/C=C(\C)Cc2csc(C3(C)OC3C)n2)OC(=O)C(C)(OC(=O)C(C)C(C)O)CCC(C)CC(O)C(C)C(=O)C(CO)/C=C/CC(C)C(O)C1O
InChIInChI=1S/C49H77NO13S/c1-27-20-21-48(11,63-44(57)32(6)34(8)52)46(58)61-43(47(10,59)24-28(2)22-37-26-64-45(50-37)49(12)35(9)62-49)31(5)18-14-17-30(4)42(60-13)41(56)39(54)29(3)16-15-19-36(25-51)40(55)33(7)38(53)23-27/h14-15,17-19,24,26-27,29,31-36,38-39,41-43,51-54,56,59H,16,20-23,25H2,1-13H3/b18-14+,19-15+,28-24+,30-17+
InChIKeyAPISCUCTJAAPNB-JFRCRUITSA-N
XLogP5.70
TPSA225.70 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500920.22
LogP ≤ 55.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate?
The IUPAC name of [(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate (CID 5459091) is [(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate.
What is the SMILES notation for [(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate?
The canonical SMILES for [(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate 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)(OC(=O)C(C)C(C)O)CCC(C)CC(O)C(C)C(=O)C(CO)/C=C/CC(C)C(O)C1O.
What is the InChIKey of [(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate?
The InChIKey is APISCUCTJAAPNB-JFRCRUITSA-N. The full InChI is InChI=1S/C49H77NO13S/c1-27-20-21-48(11,63-44(57)32(6)34(8)52)46(58)61-43(47(10,59)24-28(2)22-37-26-64-45(50-37)49(12)35(9)62-49)31(5)18-14-17-30(4)42(60-13)41(56)39(54)29(3)16-15-19-36(25-51)40(55)33(7)38(53)23-27/h14-15,17-19,24,26-27,29,31-36,38-39,41-43,51-54,56,59H,16,20-23,25H2,1-13H3/b18-14+,19-15+,28-24+,30-17+.
What are the key properties of [(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate?
[(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate has a molecular weight of 920.22 g/mol, XLogP of 5.70, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(12E,19E,21E)-24-[(E)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 5459091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).