[(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate

C49H77NO13S — CID 163187889

About [(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate

[(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate (PubChem CID 163187889) has the molecular formula C49H77NO13S and a molecular weight of 920.22 g/mol. Its IUPAC name is [(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate.

Molecular Properties

• Compound Name: [(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate
• PubChem CID: 163187889
• Molecular Formula: C49H77NO13S
• Molecular Weight: 920.22 g/mol
• Exact Mass: 919.51
• IUPAC Name: [(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate
• SMILES: CO[C@@H]1/C(C)=C/C=C/[C@H](C)[C@H]([C@](C)(O)/C=C(/C)Cc2csc([C@@]3(C)O[C@@H]3C)n2)OC(=O)[C@@](C)(OC(=O)[C@H](C)[C@H](C)O)CC[C@@H](C)C[C@H](O)[C@@H](C)C(=O)[C@H](CO)/C=C\C[C@H](C)[C@H](O)[C@@H]1O
• InChI: 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+/t27-,29+,31+,32-,33-,34+,35-,36+,38+,39+,41+,42-,43-,47-,48+,49+/m1/s1
• InChIKey: APISCUCTJAAPNB-ZAHFBXKVSA-N
• XLogP: 5.70
• TPSA: 225.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	920.22
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate?

The IUPAC name of [(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate (CID 163187889) is [(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate.

What is the SMILES notation for [(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate?

The canonical SMILES for [(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate is CO[C@@H]1/C(C)=C/C=C/[C@H](C)[C@H]([C@](C)(O)/C=C(/C)Cc2csc([C@@]3(C)O[C@@H]3C)n2)OC(=O)[C@@](C)(OC(=O)[C@H](C)[C@H](C)O)CC[C@@H](C)C[C@H](O)[C@@H](C)C(=O)[C@H](CO)/C=C\C[C@H](C)[C@H](O)[C@@H]1O.

What is the InChIKey of [(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate?

The InChIKey is APISCUCTJAAPNB-ZAHFBXKVSA-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+/t27-,29+,31+,32-,33-,34+,35-,36+,38+,39+,41+,42-,43-,47-,48+,49+/m1/s1.

What are the key properties of [(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate?

[(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-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 [(3S,6R,8S,9R,11S,12Z,15S,16S,17S,18R,19E,21E,23S,24R)-24-[(Z,2R)-5-[2-[(2S,3R)-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] (2R,3S)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 163187889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).