N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide

C36H49N5O9 — CID 163997679

About N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide

N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide (PubChem CID 163997679) has the molecular formula C36H49N5O9 and a molecular weight of 695.81 g/mol. Its IUPAC name is N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide
• PubChem CID: 163997679
• Molecular Formula: C36H49N5O9
• Molecular Weight: 695.81 g/mol
• Exact Mass: 695.35
• IUPAC Name: N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide
• SMILES: COCOc1c(OC)c(C)cc2c1C1C3Cc4c(O)c(C)c5c(c4C(CNC(=O)C(C)NC(O)OC(C)(C)C)N3[C@@H](C#N)C(C2)N1C)OCO5
• InChI: InChI=1S/C36H49N5O9/c1-17-10-20-11-22-24(13-37)41-23(28(40(22)7)26(20)32(30(17)46-9)47-15-45-8)12-21-27(33-31(48-16-49-33)18(2)29(21)42)25(41)14-38-34(43)19(3)39-35(44)50-36(4,5)6/h10,19,22-25,28,35,39,42,44H,11-12,14-16H2,1-9H3,(H,38,43)/t19?,22?,23?,24-,25?,28?,35?/m0/s1
• InChIKey: UGDLQRQUMVWBPJ-LRCAOLFLSA-N
• XLogP: 2.69
• TPSA: 167.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.81
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide?

The IUPAC name of N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide (CID 163997679) is N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide.

What is the SMILES notation for N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide?

The canonical SMILES for N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide is COCOc1c(OC)c(C)cc2c1C1C3Cc4c(O)c(C)c5c(c4C(CNC(=O)C(C)NC(O)OC(C)(C)C)N3[C@@H](C#N)C(C2)N1C)OCO5.

What is the InChIKey of N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide?

The InChIKey is UGDLQRQUMVWBPJ-LRCAOLFLSA-N. The full InChI is InChI=1S/C36H49N5O9/c1-17-10-20-11-22-24(13-37)41-23(28(40(22)7)26(20)32(30(17)46-9)47-15-45-8)12-21-27(33-31(48-16-49-33)18(2)29(21)42)25(41)14-38-34(43)19(3)39-35(44)50-36(4,5)6/h10,19,22-25,28,35,39,42,44H,11-12,14-16H2,1-9H3,(H,38,43)/t19?,22?,23?,24-,25?,28?,35?/m0/s1.

What are the key properties of N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide?

N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide has a molecular weight of 695.81 g/mol, XLogP of 2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-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-hexaen-13-yl]methyl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanamide is sourced from PubChem (CID 163997679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).