[(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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

C35H35N3O9 — CID 59064423

About [(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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

[(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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 59064423) has the molecular formula C35H35N3O9 and a molecular weight of 641.68 g/mol. Its IUPAC name is [(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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: [(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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: 59064423
• Molecular Formula: C35H35N3O9
• Molecular Weight: 641.68 g/mol
• Exact Mass: 641.24
• IUPAC Name: [(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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: COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CN4C(=O)c6ccccc6C4=O)N3[C@@H](O)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C35H35N3O9/c1-15-10-18-11-23-35(43)38-22(27(36(23)4)25(18)28(40)29(15)44-5)12-21-26(32-31(45-14-46-32)16(2)30(21)47-17(3)39)24(38)13-37-33(41)19-8-6-7-9-20(19)34(37)42/h6-10,22-24,27,35,40,43H,11-14H2,1-5H3/t22-,23-,24-,27-,35-/m0/s1
• InChIKey: YIEHCBNSBJIIPK-YABHFSKNSA-N
• XLogP: 3.17
• TPSA: 138.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.68
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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 [(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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 59064423) is [(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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 [(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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 [(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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 COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CN4C(=O)c6ccccc6C4=O)N3[C@@H](O)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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 YIEHCBNSBJIIPK-YABHFSKNSA-N. The full InChI is InChI=1S/C35H35N3O9/c1-15-10-18-11-23-35(43)38-22(27(36(23)4)25(18)28(40)29(15)44-5)12-21-26(32-31(45-14-46-32)16(2)30(21)47-17(3)39)24(38)13-37-33(41)19-8-6-7-9-20(19)34(37)42/h6-10,22-24,27,35,40,43H,11-14H2,1-5H3/t22-,23-,24-,27-,35-/m0/s1.

What are the key properties of [(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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?

[(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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 641.68 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)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 59064423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).