(1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol

C35H38F3N3O5 — CID 135972704

About (1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol

(1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol (PubChem CID 135972704) has the molecular formula C35H38F3N3O5 and a molecular weight of 637.70 g/mol. Its IUPAC name is (1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol.

Molecular Properties

• Compound Name: (1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol
• PubChem CID: 135972704
• Molecular Formula: C35H38F3N3O5
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.28
• IUPAC Name: (1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol
• SMILES: Cc1cc2c(c(O)c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC/C=C/c4cccc(C(F)(F)F)c4)N3C(O)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C35H38F3N3O5/c1-17-11-21-13-25-34(44)41-24(29(40(25)4)27(21)31(43)18(17)2)14-23-28(33-32(45-16-46-33)19(3)30(23)42)26(41)15-39-10-6-8-20-7-5-9-22(12-20)35(36,37)38/h5-9,11-12,24-26,29,34,39,42-44H,10,13-16H2,1-4H3/b8-6+/t24?,25-,26-,29-,34?/m0/s1
• InChIKey: OEQMYPYMLNOHMT-MYHAAWLVSA-N
• XLogP: 5.27
• TPSA: 97.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol?

The IUPAC name of (1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol (CID 135972704) is (1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol.

What is the SMILES notation for (1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol?

The canonical SMILES for (1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol is Cc1cc2c(c(O)c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC/C=C/c4cccc(C(F)(F)F)c4)N3C(O)[C@H](C2)N1C)OCO5.

What is the InChIKey of (1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol?

The InChIKey is OEQMYPYMLNOHMT-MYHAAWLVSA-N. The full InChI is InChI=1S/C35H38F3N3O5/c1-17-11-21-13-25-34(44)41-24(29(40(25)4)27(21)31(43)18(17)2)14-23-28(33-32(45-16-46-33)19(3)30(23)42)26(41)15-39-10-6-8-20-7-5-9-22(12-20)35(36,37)38/h5-9,11-12,24-26,29,34,39,42-44H,10,13-16H2,1-4H3/b8-6+/t24?,25-,26-,29-,34?/m0/s1.

What are the key properties of (1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol?

(1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol has a molecular weight of 637.70 g/mol, XLogP of 5.27, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R,16S)-6,20,21,24-tetramethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-5,15,22-triol is sourced from PubChem (CID 135972704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).