(1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile

C29H34N4O4 — CID 58912672

About (1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile

(1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile (PubChem CID 58912672) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is (1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile.

Molecular Properties

• Compound Name: (1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile
• PubChem CID: 58912672
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: (1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile
• SMILES: C=CCNC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(C)c4O)C[C@@H]([C@H](C#N)N21)N3C
• InChI: InChI=1S/C29H34N4O4/c1-6-7-31-12-22-24-18(26(34)16(4)28-29(24)37-13-36-28)10-20-25-23-17(8-14(2)15(3)27(23)35)9-19(32(25)5)21(11-30)33(20)22/h6,8,19-22,25,31,34-35H,1,7,9-10,12-13H2,2-5H3/t19-,20?,21-,22-,25-/m0/s1
• InChIKey: RDQRELCVYVNUQF-UHUBQDRESA-N
• XLogP: 3.30
• TPSA: 101.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile?

The IUPAC name of (1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile (CID 58912672) is (1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile.

What is the SMILES notation for (1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile?

The canonical SMILES for (1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile is C=CCNC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(C)c4O)C[C@@H]([C@H](C#N)N21)N3C.

What is the InChIKey of (1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile?

The InChIKey is RDQRELCVYVNUQF-UHUBQDRESA-N. The full InChI is InChI=1S/C29H34N4O4/c1-6-7-31-12-22-24-18(26(34)16(4)28-29(24)37-13-36-28)10-20-25-23-17(8-14(2)15(3)27(23)35)9-19(32(25)5)21(11-30)33(20)22/h6,8,19-22,25,31,34-35H,1,7,9-10,12-13H2,2-5H3/t19-,20?,21-,22-,25-/m0/s1.

What are the key properties of (1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile?

(1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile has a molecular weight of 502.62 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R,15R,16S)-5,22-dihydroxy-6,20,21,24-tetramethyl-13-[(prop-2-enylamino)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-15-carbonitrile is sourced from PubChem (CID 58912672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).