methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

C21H26N2O2 — CID 70820300

IUPACmethyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H]2CN3CCc4c([nH]c5ccccc45)C3C[C@@H]21
InChIInChI=1S/C21H26N2O2/c1-25-21(24)16-7-4-5-13-12-23-10-9-15-14-6-2-3-8-18(14)22-20(15)19(23)11-17(13)16/h2-3,6,8,13,16-17,19,22H,4-5,7,9-12H2,1H3/t13-,16-,17-,19?/m0/s1
InChIKeyGJQXHELBLRHFHT-QZQUDRHISA-N
MW338.45 g/mol
LogP3.68
Rot. Bonds1

About methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (PubChem CID 70820300) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

Molecular Properties

Compound Namemethyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
PubChem CID70820300
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Namemethyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H]2CN3CCc4c([nH]c5ccccc45)C3C[C@@H]21
InChIInChI=1S/C21H26N2O2/c1-25-21(24)16-7-4-5-13-12-23-10-9-15-14-6-2-3-8-18(14)22-20(15)19(23)11-17(13)16/h2-3,6,8,13,16-17,19,22H,4-5,7,9-12H2,1H3/t13-,16-,17-,19?/m0/s1
InChIKeyGJQXHELBLRHFHT-QZQUDRHISA-N
XLogP3.68
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,15R,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 67955926
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
CID 21223288
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 131707600
methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 158617037
methyl (1S,15R,17S,18R,19R,20S)-17,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 101288058
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-16-carboxylic acid
CID 71238916
methyl (1R,15S,17R,18S,19S,20S)-18-methoxy-17-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 59818443
1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone
CID 144736817
[(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol
CID 95560164
methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide
CID 45048914

Frequently Asked Questions

What is the IUPAC name of methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The IUPAC name of methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (CID 70820300) is methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.
What is the SMILES notation for methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The canonical SMILES for methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is COC(=O)[C@H]1CCC[C@H]2CN3CCc4c([nH]c5ccccc45)C3C[C@@H]21.
What is the InChIKey of methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The InChIKey is GJQXHELBLRHFHT-QZQUDRHISA-N. The full InChI is InChI=1S/C21H26N2O2/c1-25-21(24)16-7-4-5-13-12-23-10-9-15-14-6-2-3-8-18(14)22-20(15)19(23)11-17(13)16/h2-3,6,8,13,16-17,19,22H,4-5,7,9-12H2,1H3/t13-,16-,17-,19?/m0/s1.
What are the key properties of methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is sourced from PubChem (CID 70820300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).