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

C35H40N2O9 — CID 123747669

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

methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(4-methoxy-3-methoxycarbonylphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (PubChem CID 123747669) 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)-6,18-dimethoxy-17-[3-(4-methoxy-3-methoxycarbonylphenyl)prop-2-enoyloxy]-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)-6,18-dimethoxy-17-[3-(4-methoxy-3-methoxycarbonylphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• PubChem CID: 123747669
• Molecular Formula: C35H40N2O9
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.27
• IUPAC Name: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(4-methoxy-3-methoxycarbonylphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• SMILES: COC(=O)c1cc(C=CC(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)ccc1OC
• InChI: InChI=1S/C35H40N2O9/c1-41-21-8-9-22-23-12-13-37-18-20-15-29(46-30(38)11-7-19-6-10-28(42-2)25(14-19)34(39)44-4)33(43-3)31(35(40)45-5)24(20)17-27(37)32(23)36-26(22)16-21/h6-11,14,16,20,24,27,29,31,33,36H,12-13,15,17-18H2,1-5H3/t20-,24+,27-,29-,31+,33+/m1/s1
• InChIKey: PHRXGNCKHOZOIK-MMVDOECBSA-N
• XLogP: 4.34
• 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	4.34
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': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(4-methoxy-3-methoxycarbonylphenyl)prop-2-enoyloxy]-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)-6,18-dimethoxy-17-[3-(4-methoxy-3-methoxycarbonylphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (CID 123747669) is methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(4-methoxy-3-methoxycarbonylphenyl)prop-2-enoyloxy]-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)-6,18-dimethoxy-17-[3-(4-methoxy-3-methoxycarbonylphenyl)prop-2-enoyloxy]-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)-6,18-dimethoxy-17-[3-(4-methoxy-3-methoxycarbonylphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is COC(=O)c1cc(C=CC(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)ccc1OC.

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

The InChIKey is PHRXGNCKHOZOIK-MMVDOECBSA-N. The full InChI is InChI=1S/C35H40N2O9/c1-41-21-8-9-22-23-12-13-37-18-20-15-29(46-30(38)11-7-19-6-10-28(42-2)25(14-19)34(39)44-4)33(43-3)31(35(40)45-5)24(20)17-27(37)32(23)36-26(22)16-21/h6-11,14,16,20,24,27,29,31,33,36H,12-13,15,17-18H2,1-5H3/t20-,24+,27-,29-,31+,33+/m1/s1.

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

methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(4-methoxy-3-methoxycarbonylphenyl)prop-2-enoyloxy]-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 4.34, 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)-6,18-dimethoxy-17-[3-(4-methoxy-3-methoxycarbonylphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is sourced from PubChem (CID 123747669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).