(1S,13R,15R,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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

C28H31N3O6 — CID 173496488

About (1S,13R,15R,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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 173496488) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is (1S,13R,15R,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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: 173496488
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: (1S,13R,15R,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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]4N[C@H](Cc5cc(C)c(OC)c(O)c54)[C@H](C#N)N1[C@H]3CO)OCO2
• InChI: InChI=1S/C28H31N3O6/c1-5-6-35-26-14(3)27-28(37-12-36-27)22-16(26)9-18-23-21-15(7-13(2)25(34-4)24(21)33)8-17(30-23)19(10-29)31(18)20(22)11-32/h5,7,17-20,23,30,32-33H,1,6,8-9,11-12H2,2-4H3/t17-,18?,19+,20+,23-/m1/s1
• InChIKey: CYVGHVFSECAWNJ-LQKOZUMOSA-N
• XLogP: 2.73
• TPSA: 116.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	2.73
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,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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 173496488) is (1S,13R,15R,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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]4N[C@H](Cc5cc(C)c(OC)c(O)c54)[C@H](C#N)N1[C@H]3CO)OCO2.

What is the InChIKey of (1S,13R,15R,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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 CYVGHVFSECAWNJ-LQKOZUMOSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-5-6-35-26-14(3)27-28(37-12-36-27)22-16(26)9-18-23-21-15(7-13(2)25(34-4)24(21)33)8-17(30-23)19(10-29)31(18)20(22)11-32/h5,7,17-20,23,30,32-33H,1,6,8-9,11-12H2,2-4H3/t17-,18?,19+,20+,23-/m1/s1.

What are the key properties of (1S,13R,15R,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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 505.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,13R,15R,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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 173496488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).