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

C20H24N2O — CID 11324299

IUPAC[(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol
SMILESOCC1=CCC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChIInChI=1S/C20H24N2O/c23-12-14-5-3-4-13-11-22-9-8-16-15-6-1-2-7-18(15)21-20(16)19(22)10-17(13)14/h1-2,5-7,13,17,19,21,23H,3-4,8-12H2/t13-,17+,19+/m1/s1
InChIKeyZRYNKHIKQVFQAE-FMEYXAORSA-N
MW308.42 g/mol
LogP3.42
Rot. Bonds1

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

[(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol (PubChem CID 11324299) has the molecular formula C20H24N2O and a molecular weight of 308.42 g/mol. Its IUPAC name is [(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol.

Molecular Properties

Compound Name[(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol
PubChem CID11324299
Molecular FormulaC20H24N2O
Molecular Weight308.42 g/mol
Exact Mass308.19
IUPAC Name[(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol
SMILESOCC1=CCC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChIInChI=1S/C20H24N2O/c23-12-14-5-3-4-13-11-22-9-8-16-15-6-1-2-7-18(15)21-20(16)19(22)10-17(13)14/h1-2,5-7,13,17,19,21,23H,3-4,8-12H2/t13-,17+,19+/m1/s1
InChIKeyZRYNKHIKQVFQAE-FMEYXAORSA-N
XLogP3.42
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
[(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
17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
CID 20703681
(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 101208726
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
CID 21223288
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 129405284
O-ethyl [(1S,15S,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]sulfanylmethanethioate
CID 11773979
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
(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
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-16-carboxylic acid
CID 71238916
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 (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300

Frequently Asked Questions

What is the IUPAC name of [(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol?
The IUPAC name of [(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol (CID 11324299) is [(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol.
What is the SMILES notation for [(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol?
The canonical SMILES for [(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol is OCC1=CCC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12.
What is the InChIKey of [(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol?
The InChIKey is ZRYNKHIKQVFQAE-FMEYXAORSA-N. The full InChI is InChI=1S/C20H24N2O/c23-12-14-5-3-4-13-11-22-9-8-16-15-6-1-2-7-18(15)21-20(16)19(22)10-17(13)14/h1-2,5-7,13,17,19,21,23H,3-4,8-12H2/t13-,17+,19+/m1/s1.
What are the key properties of [(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol?
[(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol has a molecular weight of 308.42 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol is sourced from PubChem (CID 11324299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).