(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

C42H63N3O8 — CID 147513543

About (5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione

(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 147513543) has the molecular formula C42H63N3O8 and a molecular weight of 737.98 g/mol. Its IUPAC name is (5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 147513543
• Molecular Formula: C42H63N3O8
• Molecular Weight: 737.98 g/mol
• Exact Mass: 737.46
• IUPAC Name: (5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
• SMILES: CC[C@H]1OC(=O)CC[C@H](C)C[C@@H](CCn2cc(-c3cc(C)c(C)cc3C)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1OC(C)[C@@H](O)[C@H](OC)C1OC
• InChI: InChI=1S/C42H63N3O8/c1-11-37-33(24-51-42-41(50-10)40(49-9)39(48)31(8)52-42)19-26(3)12-14-36(46)30(7)21-32(18-25(2)13-15-38(47)53-37)16-17-45-23-35(43-44-45)34-22-28(5)27(4)20-29(34)6/h12,14,19-20,22-23,25,30-33,37,39-42,48H,11,13,15-18,21,24H2,1-10H3/b14-12+,26-19+/t25-,30+,31?,32+,33+,37+,39+,40-,41?,42+/m0/s1
• InChIKey: FJTQMUVGZXTEAG-GHHNCXSRSA-N
• XLogP: 6.88
• TPSA: 131.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.98
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The IUPAC name of (5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 147513543) is (5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione.

What is the SMILES notation for (5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The canonical SMILES for (5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@H]1OC(=O)CC[C@H](C)C[C@@H](CCn2cc(-c3cc(C)c(C)cc3C)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1OC(C)[C@@H](O)[C@H](OC)C1OC.

What is the InChIKey of (5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is FJTQMUVGZXTEAG-GHHNCXSRSA-N. The full InChI is InChI=1S/C42H63N3O8/c1-11-37-33(24-51-42-41(50-10)40(49-9)39(48)31(8)52-42)19-26(3)12-14-36(46)30(7)21-32(18-25(2)13-15-38(47)53-37)16-17-45-23-35(43-44-45)34-22-28(5)27(4)20-29(34)6/h12,14,19-20,22-23,25,30-33,37,39-42,48H,11,13,15-18,21,24H2,1-10H3/b14-12+,26-19+/t25-,30+,31?,32+,33+,37+,39+,40-,41?,42+/m0/s1.

What are the key properties of (5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione?

(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 737.98 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R,9R,11E,13E,15R,16R)-16-ethyl-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-7-[2-[4-(2,4,5-trimethylphenyl)triazol-1-yl]ethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 147513543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).