1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid

C20H24N2O2 — CID 21223288

IUPAC1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
SMILESO=C(O)C1CCCC2CN3CCc4c([nH]c5ccccc45)C3CC21
InChIInChI=1S/C20H24N2O2/c23-20(24)15-6-3-4-12-11-22-9-8-14-13-5-1-2-7-17(13)21-19(14)18(22)10-16(12)15/h1-2,5,7,12,15-16,18,21H,3-4,6,8-11H2,(H,23,24)
InChIKeyKCTIPWXZSOCWJB-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.59
Rot. Bonds1

About 1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid

1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid (PubChem CID 21223288) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid.

Molecular Properties

Compound Name1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
PubChem CID21223288
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
SMILESO=C(O)C1CCCC2CN3CCc4c([nH]c5ccccc45)C3CC21
InChIInChI=1S/C20H24N2O2/c23-20(24)15-6-3-4-12-11-22-9-8-14-13-5-1-2-7-17(13)21-19(14)18(22)10-16(12)15/h1-2,5,7,12,15-16,18,21H,3-4,6,8-11H2,(H,23,24)
InChIKeyKCTIPWXZSOCWJB-UHFFFAOYSA-N
XLogP3.59
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-16-carboxylic acid
CID 71238916
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
(1S,15R,18S,19S,20S)-19-(hydroxymethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
CID 11023861
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
(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
1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone
CID 144736817
17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
CID 20703681
(1S,15R,16R,20S)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylic acid
CID 5318145
O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate
CID 11773979

Frequently Asked Questions

What is the IUPAC name of 1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?
The IUPAC name of 1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid (CID 21223288) is 1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid.
What is the SMILES notation for 1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?
The canonical SMILES for 1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid is O=C(O)C1CCCC2CN3CCc4c([nH]c5ccccc45)C3CC21.
What is the InChIKey of 1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?
The InChIKey is KCTIPWXZSOCWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c23-20(24)15-6-3-4-12-11-22-9-8-14-13-5-1-2-7-17(13)21-19(14)18(22)10-16(12)15/h1-2,5,7,12,15-16,18,21H,3-4,6,8-11H2,(H,23,24).
What are the key properties of 1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid is sourced from PubChem (CID 21223288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).