(1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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

C30H35N3O5 — CID 58912587

About (1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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

(1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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 58912587) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is (1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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: (1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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: 58912587
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: (1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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]4c5c(cc(C)c(OC)c5C)C[C@H]([C@H](C#N)N1[C@H]3CO)N4C)OCO2
• InChI: InChI=1S/C30H35N3O5/c1-7-8-36-28-17(4)29-30(38-14-37-29)25-19(28)11-21-26-24-16(3)27(35-6)15(2)9-18(24)10-20(32(26)5)22(12-31)33(21)23(25)13-34/h7,9,20-23,26,34H,1,8,10-11,13-14H2,2-6H3/t20-,21?,22+,23+,26+/m1/s1
• InChIKey: UQHGZCORKGULBF-SLEZQATRSA-N
• XLogP: 3.68
• TPSA: 87.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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 (1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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 58912587) is (1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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 (1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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 (1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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]4c5c(cc(C)c(OC)c5C)C[C@H]([C@H](C#N)N1[C@H]3CO)N4C)OCO2.

What is the InChIKey of (1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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 UQHGZCORKGULBF-SLEZQATRSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-7-8-36-28-17(4)29-30(38-14-37-29)25-19(28)11-21-26-24-16(3)27(35-6)15(2)9-18(24)10-20(32(26)5)22(12-31)33(21)23(25)13-34/h7,9,20-23,26,34H,1,8,10-11,13-14H2,2-6H3/t20-,21?,22+,23+,26+/m1/s1.

What are the key properties of (1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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?

(1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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 517.63 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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 58912587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).