Deserpidine

C₃₂H₃₈N₂O₈ — CID 8550

About Deserpidine

Deserpidine (PubChem CID 8550) has the molecular formula C₃₂H₃₈N₂O₈ and a molecular weight of 578.66 g/mol. Its IUPAC name is methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

Molecular Properties

• Compound Name: Deserpidine
• PubChem CID: 8550
• Molecular Formula: C₃₂H₃₈N₂O₈
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.26
• IUPAC Name: methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• SMILES: COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
• InChI: InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
• InChIKey: CVBMAZKKCSYWQR-WCGOZPBSSA-N
• XLogP: 4.16
• TPSA: 108.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Deserpidine?

The IUPAC name of Deserpidine (CID 8550) is methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

What is the SMILES notation for Deserpidine?

The canonical SMILES for Deserpidine is COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC.

What is the InChIKey of Deserpidine?

The InChIKey is CVBMAZKKCSYWQR-WCGOZPBSSA-N. The full InChI is InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1.

What are the key properties of Deserpidine?

Deserpidine has a molecular weight of 578.66 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Deserpidine is sourced from PubChem (CID 8550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8550 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 810 — approved-drug record (CC BY-SA 4.0)

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