methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

C21H26N2O3 — CID 2866

IUPACmethyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILESCOC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21
InChIInChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3
InChIKeyBLGXFZZNTVWLAY-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.65
Rot. Bonds1

About methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (PubChem CID 2866) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

Molecular Properties

Compound Namemethyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
PubChem CID2866
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILESCOC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21
InChIInChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3
InChIKeyBLGXFZZNTVWLAY-UHFFFAOYSA-N
XLogP2.65
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate with MolForge

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Related Compounds

(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 (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
benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 69231611
methyl (1S,15S,18S,19S,20R)-18-hydroxy-6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163019272
methyl (1S,15R,18R,19R,20R)-18-hydroxy-7-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163065733
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
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300
methyl (1S,15R,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 67955926
methyl (1S,15S,18R,19S,20R)-18-hydroxy-6,7-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 124804206
1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone
CID 144736817

Frequently Asked Questions

What is the IUPAC name of methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The IUPAC name of methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (CID 2866) is methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.
What is the SMILES notation for methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The canonical SMILES for methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21.
What is the InChIKey of methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The InChIKey is BLGXFZZNTVWLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3.
What are the key properties of methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is sourced from PubChem (CID 2866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).