[(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

C30H33F3N4O8 — CID 142096703

About [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

[(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (PubChem CID 142096703) has the molecular formula C30H33F3N4O8 and a molecular weight of 634.61 g/mol. Its IUPAC name is [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

Molecular Properties

• Compound Name: [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
• PubChem CID: 142096703
• Molecular Formula: C30H33F3N4O8
• Molecular Weight: 634.61 g/mol
• Exact Mass: 634.23
• IUPAC Name: [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)CN2C1Cc1c(OC(C)=O)c(C)c3c(c1[C@@H]2CNC(=O)CNC(=O)C(F)(F)F)OCO3
• InChI: InChI=1S/C30H33F3N4O8/c1-12-5-15-6-16-10-37-18(23(36-16)21(15)24(40)25(12)42-4)7-17-22(19(37)8-34-20(39)9-35-29(41)30(31,32)33)28-27(43-11-44-28)13(2)26(17)45-14(3)38/h5,16,18-19,23,36,40H,6-11H2,1-4H3,(H,34,39)(H,35,41)/t16-,18?,19-,23-/m0/s1
• InChIKey: KNEFXNZJXUEGCM-SFTUVVDGSA-N
• XLogP: 2.00
• TPSA: 147.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.61
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

The IUPAC name of [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (CID 142096703) is [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

What is the SMILES notation for [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

The canonical SMILES for [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)CN2C1Cc1c(OC(C)=O)c(C)c3c(c1[C@@H]2CNC(=O)CNC(=O)C(F)(F)F)OCO3.

What is the InChIKey of [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

The InChIKey is KNEFXNZJXUEGCM-SFTUVVDGSA-N. The full InChI is InChI=1S/C30H33F3N4O8/c1-12-5-15-6-16-10-37-18(23(36-16)21(15)24(40)25(12)42-4)7-17-22(19(37)8-34-20(39)9-35-29(41)30(31,32)33)28-27(43-11-44-28)13(2)26(17)45-14(3)38/h5,16,18-19,23,36,40H,6-11H2,1-4H3,(H,34,39)(H,35,41)/t16-,18?,19-,23-/m0/s1.

What are the key properties of [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

[(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate has a molecular weight of 634.61 g/mol, XLogP of 2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is sourced from PubChem (CID 142096703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).