[(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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

C36H39N3O8 — CID 90778425

About [(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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

[(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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 90778425) has the molecular formula C36H39N3O8 and a molecular weight of 641.72 g/mol. Its IUPAC name is [(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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: [(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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: 90778425
• Molecular Formula: C36H39N3O8
• Molecular Weight: 641.72 g/mol
• Exact Mass: 641.27
• IUPAC Name: [(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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: COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)C=Cc4ccccc4)N3[C@@H](O)C(C2)N1C)OCO5
• InChI: InChI=1S/C36H39N3O8/c1-18-13-22-14-25-36(43)39-24(30(38(25)4)28(22)31(42)32(18)44-5)15-23-29(35-34(45-17-46-35)19(2)33(23)47-20(3)40)26(39)16-37-27(41)12-11-21-9-7-6-8-10-21/h6-13,24-26,30,36,42-43H,14-17H2,1-5H3,(H,37,41)/t24?,25?,26-,30-,36-/m0/s1
• InChIKey: ZBVGXPLANMEMKL-NVMCBKRQSA-N
• XLogP: 3.70
• TPSA: 130.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.72
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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 [(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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 90778425) is [(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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 [(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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 [(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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 COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)C=Cc4ccccc4)N3[C@@H](O)C(C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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 ZBVGXPLANMEMKL-NVMCBKRQSA-N. The full InChI is InChI=1S/C36H39N3O8/c1-18-13-22-14-25-36(43)39-24(30(38(25)4)28(22)31(42)32(18)44-5)15-23-29(35-34(45-17-46-35)19(2)33(23)47-20(3)40)26(39)16-37-27(41)12-11-21-9-7-6-8-10-21/h6-13,24-26,30,36,42-43H,14-17H2,1-5H3,(H,37,41)/t24?,25?,26-,30-,36-/m0/s1.

What are the key properties of [(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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?

[(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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 641.72 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-2-enoylamino)methyl]-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 90778425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).