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

C21H26N2O3 — CID 57141236

IUPACmethyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-11-carboxylate
SMILESCOC(=O)C1CN2CC3CCC(O)CC3CC2c2[nH]c3ccccc3c21
InChIInChI=1S/C21H26N2O3/c1-26-21(25)16-11-23-10-12-6-7-14(24)8-13(12)9-18(23)20-19(16)15-4-2-3-5-17(15)22-20/h2-5,12-14,16,18,22,24H,6-11H2,1H3
InChIKeyWFSRLMXYPKIUAC-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.96
Rot. Bonds1

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

methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-11-carboxylate (PubChem CID 57141236) 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-11-carboxylate.

Molecular Properties

Compound Namemethyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-11-carboxylate
PubChem CID57141236
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-11-carboxylate
SMILESCOC(=O)C1CN2CC3CCC(O)CC3CC2c2[nH]c3ccccc3c21
InChIInChI=1S/C21H26N2O3/c1-26-21(25)16-11-23-10-12-6-7-14(24)8-13(12)9-18(23)20-19(16)15-4-2-3-5-17(15)22-20/h2-5,12-14,16,18,22,24H,6-11H2,1H3
InChIKeyWFSRLMXYPKIUAC-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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-11-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 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 (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300
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
methyl (1S,15R,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 67955926
methyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate
CID 118868605
methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate
CID 137176430
methyl 19-oxo-10,16-diazapentacyclo[11.5.1.02,16.03,11.04,9]nonadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 74348300
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
CID 11798984
CID 11798984

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-11-carboxylate?
The IUPAC name of methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-11-carboxylate (CID 57141236) is methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-11-carboxylate.
What is the SMILES notation for methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-11-carboxylate?
The canonical SMILES for methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-11-carboxylate is COC(=O)C1CN2CC3CCC(O)CC3CC2c2[nH]c3ccccc3c21.
What is the InChIKey of methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-11-carboxylate?
The InChIKey is WFSRLMXYPKIUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-21(25)16-11-23-10-12-6-7-14(24)8-13(12)9-18(23)20-19(16)15-4-2-3-5-17(15)22-20/h2-5,12-14,16,18,22,24H,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-11-carboxylate?
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-11-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.96, 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-11-carboxylate is sourced from PubChem (CID 57141236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).