methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

C33H39N3O8 — CID 14314396

About methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (PubChem CID 14314396) has the molecular formula C33H39N3O8 and a molecular weight of 605.69 g/mol. Its IUPAC name is methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• PubChem CID: 14314396
• Molecular Formula: C33H39N3O8
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.27
• IUPAC Name: methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-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)cc2NC(C)=O)[C@@H]1OC
• InChI: InChI=1S/C33H39N3O8/c1-17(37)34-24-15-27(41-3)26(40-2)14-22(24)32(38)44-28-12-18-16-36-11-10-20-19-8-6-7-9-23(19)35-30(20)25(36)13-21(18)29(31(28)42-4)33(39)43-5/h6-9,14-15,18,21,25,28-29,31,35H,10-13,16H2,1-5H3,(H,34,37)/t18-,21+,25-,28-,29+,31+/m1/s1
• InChIKey: JGRSSFAMFIGUBW-ABECJADYSA-N
• XLogP: 4.11
• TPSA: 128.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
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 methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

The IUPAC name of methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (CID 14314396) is methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

What is the SMILES notation for methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

The canonical SMILES for methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 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)cc2NC(C)=O)[C@@H]1OC.

What is the InChIKey of methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

The InChIKey is JGRSSFAMFIGUBW-ABECJADYSA-N. The full InChI is InChI=1S/C33H39N3O8/c1-17(37)34-24-15-27(41-3)26(40-2)14-22(24)32(38)44-28-12-18-16-36-11-10-20-19-8-6-7-9-23(19)35-30(20)25(36)13-21(18)29(31(28)42-4)33(39)43-5/h6-9,14-15,18,21,25,28-29,31,35H,10-13,16H2,1-5H3,(H,34,37)/t18-,21+,25-,28-,29+,31+/m1/s1.

What are the key properties of methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate has a molecular weight of 605.69 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,15S,17R,18R,19S,20S)-17-(2-acetamido-4,5-dimethoxybenzoyl)oxy-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is sourced from PubChem (CID 14314396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).