[(3S,6R,8S,9R,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] (2R,3S)-3-hydroxy-2-methylbutanoate

C49H77NO12S — CID 163186080

IUPAC[(3S,6R,8S,9R,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
SMILESCO[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](C)/C=C\C[C@H](C)[C@H](O)[C@@H]1O
InChIInChI=1S/C49H77NO12S/c1-27-21-22-48(12,62-44(56)33(7)35(9)51)46(57)60-43(47(11,58)25-28(2)23-37-26-63-45(50-37)49(13)36(10)61-49)32(6)20-16-19-31(5)42(59-14)41(55)40(54)30(4)18-15-17-29(3)39(53)34(8)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+/t27-,29-,30+,32+,33-,34-,35+,36-,38+,40+,41+,42-,43-,47-,48+,49+/m1/s1
InChIKeyYAVOPZRQLVNNOF-JPPYZWKCSA-N
MW904.22 g/mol
LogP6.73
Rot. Bonds9

About [(3S,6R,8S,9R,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] (2R,3S)-3-hydroxy-2-methylbutanoate

[(3S,6R,8S,9R,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] (2R,3S)-3-hydroxy-2-methylbutanoate (PubChem CID 163186080) has the molecular formula C49H77NO12S and a molecular weight of 904.22 g/mol. Its IUPAC name is [(3S,6R,8S,9R,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-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,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
PubChem CID163186080
Molecular FormulaC49H77NO12S
Molecular Weight904.22 g/mol
Exact Mass903.52
IUPAC Name[(3S,6R,8S,9R,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
SMILESCO[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](C)/C=C\C[C@H](C)[C@H](O)[C@@H]1O
InChIInChI=1S/C49H77NO12S/c1-27-21-22-48(12,62-44(56)33(7)35(9)51)46(57)60-43(47(11,58)25-28(2)23-37-26-63-45(50-37)49(13)36(10)61-49)32(6)20-16-19-31(5)42(59-14)41(55)40(54)30(4)18-15-17-29(3)39(53)34(8)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+/t27-,29-,30+,32+,33-,34-,35+,36-,38+,40+,41+,42-,43-,47-,48+,49+/m1/s1
InChIKeyYAVOPZRQLVNNOF-JPPYZWKCSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3S,6R,8S,9R,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] (2R,3S)-3-hydroxy-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R,8S,9R,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-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,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] (2R,3S)-3-hydroxy-2-methylbutanoate (CID 163186080) is [(3S,6R,8S,9R,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-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,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-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,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-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](C)/C=C\C[C@H](C)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3S,6R,8S,9R,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] (2R,3S)-3-hydroxy-2-methylbutanoate?
The InChIKey is YAVOPZRQLVNNOF-JPPYZWKCSA-N. The full InChI is InChI=1S/C49H77NO12S/c1-27-21-22-48(12,62-44(56)33(7)35(9)51)46(57)60-43(47(11,58)25-28(2)23-37-26-63-45(50-37)49(13)36(10)61-49)32(6)20-16-19-31(5)42(59-14)41(55)40(54)30(4)18-15-17-29(3)39(53)34(8)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+/t27-,29-,30+,32+,33-,34-,35+,36-,38+,40+,41+,42-,43-,47-,48+,49+/m1/s1.
What are the key properties of [(3S,6R,8S,9R,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] (2R,3S)-3-hydroxy-2-methylbutanoate?
[(3S,6R,8S,9R,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] (2R,3S)-3-hydroxy-2-methylbutanoate 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 [(3S,6R,8S,9R,11R,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-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] (2R,3S)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 163186080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).