methyl (1R,15S,17R,18R,19S,20S)-17-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

C35H40N2O9 — CID 123371984

About methyl (1R,15S,17R,18R,19S,20S)-17-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

methyl (1R,15S,17R,18R,19S,20S)-17-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (PubChem CID 123371984) has the molecular formula C35H40N2O9 and a molecular weight of 632.71 g/mol. Its IUPAC name is methyl (1R,15S,17R,18R,19S,20S)-17-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-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-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• PubChem CID: 123371984
• Molecular Formula: C35H40N2O9
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.27
• IUPAC Name: methyl (1R,15S,17R,18R,19S,20S)-17-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-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]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2ccc(OC)c(OC(C)=O)c2)[C@@H]1OC
• InChI: InChI=1S/C35H40N2O9/c1-19(38)45-29-14-20(6-10-28(29)42-3)7-11-31(39)46-30-15-21-18-37-13-12-24-23-9-8-22(41-2)16-26(23)36-33(24)27(37)17-25(21)32(34(30)43-4)35(40)44-5/h6-11,14,16,21,25,27,30,32,34,36H,12-13,15,17-18H2,1-5H3/t21-,25+,27-,30-,32+,34+/m1/s1
• InChIKey: ZTZCBXOYWWUKRD-WFXZDZCWSA-N
• XLogP: 4.48
• TPSA: 125.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', '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 methyl (1R,15S,17R,18R,19S,20S)-17-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-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-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (CID 123371984) is methyl (1R,15S,17R,18R,19S,20S)-17-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-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-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-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-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-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]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2ccc(OC)c(OC(C)=O)c2)[C@@H]1OC.

What is the InChIKey of methyl (1R,15S,17R,18R,19S,20S)-17-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

The InChIKey is ZTZCBXOYWWUKRD-WFXZDZCWSA-N. The full InChI is InChI=1S/C35H40N2O9/c1-19(38)45-29-14-20(6-10-28(29)42-3)7-11-31(39)46-30-15-21-18-37-13-12-24-23-9-8-22(41-2)16-26(23)36-33(24)27(37)17-25(21)32(34(30)43-4)35(40)44-5/h6-11,14,16,21,25,27,30,32,34,36H,12-13,15,17-18H2,1-5H3/t21-,25+,27-,30-,32+,34+/m1/s1.

What are the key properties of methyl (1R,15S,17R,18R,19S,20S)-17-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

methyl (1R,15S,17R,18R,19S,20S)-17-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate has a molecular weight of 632.71 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,15S,17R,18R,19S,20S)-17-[3-(3-acetyloxy-4-methoxyphenyl)prop-2-enoyloxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is sourced from PubChem (CID 123371984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).