[(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate

C49H77NO11S — CID 163285726

IUPAC[(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)CCC(C)C[C@H](O)C(C)C(=O)C(C)/C=C\CC(C)[C@@H](O)C(O)[C@H](OC)/C(C)=C/C=C/C(C)C(C(C)(O)/C=C(/C)Cc2csc(C3(C)OC3C)n2)OC1=O
InChIInChI=1S/C49H77NO11S/c1-15-30(4)44(55)61-48(12)23-22-28(2)25-38(51)35(9)39(52)31(5)18-16-19-32(6)40(53)41(54)42(58-14)33(7)20-17-21-34(8)43(59-46(48)56)47(11,57)26-29(3)24-37-27-62-45(50-37)49(13)36(10)60-49/h16-18,20-21,26-28,30-32,34-36,38,40-43,51,53-54,57H,15,19,22-25H2,1-14H3/b18-16-,21-17+,29-26-,33-20+/t28?,30?,31?,32?,34?,35?,36?,38-,40+,41?,42+,43?,47?,48?,49?/m0/s1
InChIKeyVFYQSNRYSCQJSO-ONDMMXRQSA-N
MW888.22 g/mol
LogP7.76
Rot. Bonds9

About [(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate

[(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate (PubChem CID 163285726) has the molecular formula C49H77NO11S and a molecular weight of 888.22 g/mol. Its IUPAC name is [(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate
PubChem CID163285726
Molecular FormulaC49H77NO11S
Molecular Weight888.22 g/mol
Exact Mass887.52
IUPAC Name[(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)CCC(C)C[C@H](O)C(C)C(=O)C(C)/C=C\CC(C)[C@@H](O)C(O)[C@H](OC)/C(C)=C/C=C/C(C)C(C(C)(O)/C=C(/C)Cc2csc(C3(C)OC3C)n2)OC1=O
InChIInChI=1S/C49H77NO11S/c1-15-30(4)44(55)61-48(12)23-22-28(2)25-38(51)35(9)39(52)31(5)18-16-19-32(6)40(53)41(54)42(58-14)33(7)20-17-21-34(8)43(59-46(48)56)47(11,57)26-29(3)24-37-27-62-45(50-37)49(13)36(10)60-49/h16-18,20-21,26-28,30-32,34-36,38,40-43,51,53-54,57H,15,19,22-25H2,1-14H3/b18-16-,21-17+,29-26-,33-20+/t28?,30?,31?,32?,34?,35?,36?,38-,40+,41?,42+,43?,47?,48?,49?/m0/s1
InChIKeyVFYQSNRYSCQJSO-ONDMMXRQSA-N
XLogP7.76
TPSA185.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.22
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate?
The IUPAC name of [(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate (CID 163285726) is [(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate.
What is the SMILES notation for [(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate?
The canonical SMILES for [(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate is CCC(C)C(=O)OC1(C)CCC(C)C[C@H](O)C(C)C(=O)C(C)/C=C\CC(C)[C@@H](O)C(O)[C@H](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 [(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate?
The InChIKey is VFYQSNRYSCQJSO-ONDMMXRQSA-N. The full InChI is InChI=1S/C49H77NO11S/c1-15-30(4)44(55)61-48(12)23-22-28(2)25-38(51)35(9)39(52)31(5)18-16-19-32(6)40(53)41(54)42(58-14)33(7)20-17-21-34(8)43(59-46(48)56)47(11,57)26-29(3)24-37-27-62-45(50-37)49(13)36(10)60-49/h16-18,20-21,26-28,30-32,34-36,38,40-43,51,53-54,57H,15,19,22-25H2,1-14H3/b18-16-,21-17+,29-26-,33-20+/t28?,30?,31?,32?,34?,35?,36?,38-,40+,41?,42+,43?,47?,48?,49?/m0/s1.
What are the key properties of [(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate?
[(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate 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 [(8S,12Z,16R,18R,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-trien-3-yl] 2-methylbutanoate is sourced from PubChem (CID 163285726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).