(1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile

C29H34N4O5 — CID 173496496

About (1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile

(1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile (PubChem CID 173496496) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is (1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile.

Molecular Properties

• Compound Name: (1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile
• PubChem CID: 173496496
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: (1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile
• SMILES: C=CCOc1c(C)c2c(c3c1CC1[C@H]4NC(Cc5cc(C)c(OC)c(O)c54)[C@H](C#N)N1[C@H]3CNC)OCO2
• InChI: InChI=1S/C29H34N4O5/c1-6-7-36-27-15(3)28-29(38-13-37-28)23-17(27)10-19-24-22-16(8-14(2)26(35-5)25(22)34)9-18(32-24)20(11-30)33(19)21(23)12-31-4/h6,8,18-21,24,31-32,34H,1,7,9-10,12-13H2,2-5H3/t18?,19?,20-,21-,24+/m0/s1
• InChIKey: XPPPGCOOOSFRAY-XLDJBGGWSA-N
• XLogP: 2.96
• TPSA: 108.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile?

The IUPAC name of (1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile (CID 173496496) is (1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile.

What is the SMILES notation for (1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile?

The canonical SMILES for (1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile is C=CCOc1c(C)c2c(c3c1CC1[C@H]4NC(Cc5cc(C)c(OC)c(O)c54)[C@H](C#N)N1[C@H]3CNC)OCO2.

What is the InChIKey of (1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile?

The InChIKey is XPPPGCOOOSFRAY-XLDJBGGWSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-6-7-36-27-15(3)28-29(38-13-37-28)23-17(27)10-19-24-22-16(8-14(2)26(35-5)25(22)34)9-18(32-24)20(11-30)33(19)21(23)12-31-4/h6,8,18-21,24,31-32,34H,1,7,9-10,12-13H2,2-5H3/t18?,19?,20-,21-,24+/m0/s1.

What are the key properties of (1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile?

(1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile has a molecular weight of 518.61 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-5-prop-2-enoxy-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-hexaene-15-carbonitrile is sourced from PubChem (CID 173496496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).