[(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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

C31H39N3O8 — CID 89248805

About [(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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

[(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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 89248805) has the molecular formula C31H39N3O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is [(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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: [(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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: 89248805
• Molecular Formula: C31H39N3O8
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.27
• IUPAC Name: [(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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: CCCC(=O)NC[C@H]1c2c(c(OC(C)=O)c(C)c3c2OCO3)CC2C3c4c(cc(C)c(OC)c4O)CC([C@H](O)N21)N3C
• InChI: InChI=1S/C31H39N3O8/c1-7-8-22(36)32-12-21-24-18(28(42-16(4)35)15(3)29-30(24)41-13-40-29)11-19-25-23-17(9-14(2)27(39-6)26(23)37)10-20(33(25)5)31(38)34(19)21/h9,19-21,25,31,37-38H,7-8,10-13H2,1-6H3,(H,32,36)/t19?,20?,21-,25?,31-/m0/s1
• InChIKey: SBAFGGCZWPVXEE-YWJDVZGFSA-N
• XLogP: 2.79
• TPSA: 130.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	2.79
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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 [(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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 89248805) is [(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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 [(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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 [(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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 CCCC(=O)NC[C@H]1c2c(c(OC(C)=O)c(C)c3c2OCO3)CC2C3c4c(cc(C)c(OC)c4O)CC([C@H](O)N21)N3C.

What is the InChIKey of [(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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 SBAFGGCZWPVXEE-YWJDVZGFSA-N. The full InChI is InChI=1S/C31H39N3O8/c1-7-8-22(36)32-12-21-24-18(28(42-16(4)35)15(3)29-30(24)41-13-40-29)11-19-25-23-17(9-14(2)27(39-6)26(23)37)10-20(33(25)5)31(38)34(19)21/h9,19-21,25,31,37-38H,7-8,10-13H2,1-6H3,(H,32,36)/t19?,20?,21-,25?,31-/m0/s1.

What are the key properties of [(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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?

[(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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 581.67 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R,15S)-13-[(butanoylamino)methyl]-15,22-dihydroxy-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 89248805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).