[(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate

C34H42N4O7 — CID 58912832

About [(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate

[(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate (PubChem CID 58912832) has the molecular formula C34H42N4O7 and a molecular weight of 618.73 g/mol. Its IUPAC name is [(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate.

Molecular Properties

• Compound Name: [(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate
• PubChem CID: 58912832
• Molecular Formula: C34H42N4O7
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.31
• IUPAC Name: [(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate
• SMILES: CCCCCC(=O)NC[C@H]1c2c(c(OC(C)=O)c(C)c3c2OCO3)CC2[C@@H]3c4c(cc(C)c(OC)c4O)C[C@H]([C@H](C#N)N21)N3C
• InChI: InChI=1S/C34H42N4O7/c1-7-8-9-10-26(40)36-15-25-28-21(32(45-19(4)39)18(3)33-34(28)44-16-43-33)13-23-29-27-20(11-17(2)31(42-6)30(27)41)12-22(37(29)5)24(14-35)38(23)25/h11,22-25,29,41H,7-10,12-13,15-16H2,1-6H3,(H,36,40)/t22-,23?,24+,25+,29-/m1/s1
• InChIKey: UCXHHSGBPHAQRS-SLNLOHOJSA-N
• XLogP: 4.14
• TPSA: 133.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate?

The IUPAC name of [(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate (CID 58912832) is [(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate.

What is the SMILES notation for [(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate?

The canonical SMILES for [(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate is CCCCCC(=O)NC[C@H]1c2c(c(OC(C)=O)c(C)c3c2OCO3)CC2[C@@H]3c4c(cc(C)c(OC)c4O)C[C@H]([C@H](C#N)N21)N3C.

What is the InChIKey of [(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate?

The InChIKey is UCXHHSGBPHAQRS-SLNLOHOJSA-N. The full InChI is InChI=1S/C34H42N4O7/c1-7-8-9-10-26(40)36-15-25-28-21(32(45-19(4)39)18(3)33-34(28)44-16-43-33)13-23-29-27-20(11-17(2)31(42-6)30(27)41)12-22(37(29)5)24(14-35)38(23)25/h11,22-25,29,41H,7-10,12-13,15-16H2,1-6H3,(H,36,40)/t22-,23?,24+,25+,29-/m1/s1.

What are the key properties of [(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate?

[(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate has a molecular weight of 618.73 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-hexaen-5-yl] acetate is sourced from PubChem (CID 58912832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).