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

C21H26N2O3 — CID 5315405

IUPACmethyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate
SMILESCOC(=O)C12CC(O)CCC1CN1CCc3c([nH]c4ccccc34)C1C2
InChIInChI=1S/C21H26N2O3/c1-26-20(25)21-10-14(24)7-6-13(21)12-23-9-8-16-15-4-2-3-5-17(15)22-19(16)18(23)11-21/h2-5,13-14,18,22,24H,6-12H2,1H3
InChIKeyDJYUVQHOELNJST-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.79
Rot. Bonds1

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

methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate (PubChem CID 5315405) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate.

Molecular Properties

Compound Namemethyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate
PubChem CID5315405
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate
SMILESCOC(=O)C12CC(O)CCC1CN1CCc3c([nH]c4ccccc34)C1C2
InChIInChI=1S/C21H26N2O3/c1-26-20(25)21-10-14(24)7-6-13(21)12-23-9-8-16-15-4-2-3-5-17(15)22-19(16)18(23)11-21/h2-5,13-14,18,22,24H,6-12H2,1H3
InChIKeyDJYUVQHOELNJST-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-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,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,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 158617037
1-spiro[1,3-dithiolane-2,2'-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine]-3'-ylethanone
CID 10893706
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
1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone
CID 144736817
methyl 18-hydroxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate
CID 14166904
methyl (1R,15S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 129317252
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

Frequently Asked Questions

What is the IUPAC name of methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate?
The IUPAC name of methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate (CID 5315405) is methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate.
What is the SMILES notation for methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate?
The canonical SMILES for methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate is COC(=O)C12CC(O)CCC1CN1CCc3c([nH]c4ccccc34)C1C2.
What is the InChIKey of methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate?
The InChIKey is DJYUVQHOELNJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-20(25)21-10-14(24)7-6-13(21)12-23-9-8-16-15-4-2-3-5-17(15)22-19(16)18(23)11-21/h2-5,13-14,18,22,24H,6-12H2,1H3.
What are the key properties of methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate?
methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate is sourced from PubChem (CID 5315405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).