[(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate

C38H38F3N3O8 — CID 143451094

About [(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate

[(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate (PubChem CID 143451094) has the molecular formula C38H38F3N3O8 and a molecular weight of 721.73 g/mol. Its IUPAC name is [(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate
• PubChem CID: 143451094
• Molecular Formula: C38H38F3N3O8
• Molecular Weight: 721.73 g/mol
• Exact Mass: 721.26
• IUPAC Name: [(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@@H](O)[C@@H]3CC2(C)N13)OCO5
• InChI: InChI=1S/C38H38F3N3O8/c1-17-11-23-29(31(47)32(17)49-5)30-24-13-22-28(35-34(50-16-51-35)18(2)33(22)52-19(3)45)26(43(24)36(48)25-14-37(23,4)44(25)30)15-42-27(46)10-9-20-7-6-8-21(12-20)38(39,40)41/h6-12,24-26,30,36,47-48H,13-16H2,1-5H3,(H,42,46)/b10-9+/t24-,25-,26-,30-,36-,37?/m0/s1
• InChIKey: LEXXIFOHOZHQPJ-AJAKUZOGSA-N
• XLogP: 5.16
• TPSA: 130.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.73
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate?

The IUPAC name of [(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate (CID 143451094) is [(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate.

What is the SMILES notation for [(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate?

The canonical SMILES for [(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate is COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@@H](O)[C@@H]3CC2(C)N13)OCO5.

What is the InChIKey of [(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate?

The InChIKey is LEXXIFOHOZHQPJ-AJAKUZOGSA-N. The full InChI is InChI=1S/C38H38F3N3O8/c1-17-11-23-29(31(47)32(17)49-5)30-24-13-22-28(35-34(50-16-51-35)18(2)33(22)52-19(3)45)26(43(24)36(48)25-14-37(23,4)44(25)30)15-42-27(46)10-9-20-7-6-8-21(12-20)38(39,40)41/h6-12,24-26,30,36,47-48H,13-16H2,1-5H3,(H,42,46)/b10-9+/t24-,25-,26-,30-,36-,37?/m0/s1.

What are the key properties of [(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate?

[(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate has a molecular weight of 721.73 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,13R,15S,16S)-15,23-dihydroxy-22-methoxy-6,18,21-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,25-diazaheptacyclo[14.8.1.02,14.04,12.07,11.018,25.019,24]pentacosa-4,6,11,19(24),20,22-hexaen-5-yl] acetate is sourced from PubChem (CID 143451094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).