[(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol

C21H28N2O2 — CID 95560164

IUPAC[(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol
SMILESCO[C@@H]1CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@@H]1CO
InChIInChI=1S/C21H28N2O2/c1-25-20-7-6-13-11-23-9-8-15-14-4-2-3-5-18(14)22-21(15)19(23)10-16(13)17(20)12-24/h2-5,13,16-17,19-20,22,24H,6-12H2,1H3/t13-,16+,17+,19+,20-/m1/s1
InChIKeyNWVMGSHVNNFQRI-OCSHYGNBSA-N
MW340.47 g/mol
LogP3.12
Rot. Bonds2

About [(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol

[(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol (PubChem CID 95560164) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol.

Molecular Properties

Compound Name[(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol
PubChem CID95560164
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol
SMILESCO[C@@H]1CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@@H]1CO
InChIInChI=1S/C21H28N2O2/c1-25-20-7-6-13-11-23-9-8-15-14-4-2-3-5-18(14)22-21(15)19(23)10-16(13)17(20)12-24/h2-5,13,16-17,19-20,22,24H,6-12H2,1H3/t13-,16+,17+,19+,20-/m1/s1
InChIKeyNWVMGSHVNNFQRI-OCSHYGNBSA-N
XLogP3.12
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol with MolForge

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Related Compounds

(1S,15R,18S,19S,20S)-19-(hydroxymethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
CID 11023861
1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone
CID 144736817
hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone
CID 144736837
(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,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
17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
CID 20703681
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 [(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol?
The IUPAC name of [(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) is [(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol.
What is the SMILES notation for [(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol?
The canonical SMILES for [(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol is CO[C@@H]1CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@@H]1CO.
What is the InChIKey of [(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol?
The InChIKey is NWVMGSHVNNFQRI-OCSHYGNBSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-25-20-7-6-13-11-23-9-8-15-14-4-2-3-5-18(14)22-21(15)19(23)10-16(13)17(20)12-24/h2-5,13,16-17,19-20,22,24H,6-12H2,1H3/t13-,16+,17+,19+,20-/m1/s1.
What are the key properties of [(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol?
[(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol has a molecular weight of 340.47 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol is sourced from PubChem (CID 95560164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).