(1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid

C20H24N2O3 — CID 24870770

IUPAC(1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H]3C4N=c5ccccc5=C4CCN3C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-19,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+,19?/m0/s1
InChIKeyFTZZMAUCSVYHAM-GNWHVWGXSA-N
MW340.42 g/mol
LogP0.41
Rot. Bonds1

About (1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid

(1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid (PubChem CID 24870770) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid.

Molecular Properties

Compound Name(1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
PubChem CID24870770
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C[C@H]3C4N=c5ccccc5=C4CCN3C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-19,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+,19?/m0/s1
InChIKeyFTZZMAUCSVYHAM-GNWHVWGXSA-N
XLogP0.41
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid with MolForge

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Related Compounds

methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate
CID 163188953
methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,9,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 152743211
Methyl 17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 24868504
methyl (1S,15R,18S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 24870877
(1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
CID 24870966
methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 24871294
methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 24871295

Frequently Asked Questions

What is the IUPAC name of (1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?
The IUPAC name of (1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid (CID 24870770) is (1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid.
What is the SMILES notation for (1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?
The canonical SMILES for (1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid is O=C(O)[C@@H]1[C@H]2C[C@H]3C4N=c5ccccc5=C4CCN3C[C@@H]2CC[C@@H]1O.
What is the InChIKey of (1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?
The InChIKey is FTZZMAUCSVYHAM-GNWHVWGXSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-19,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+,19?/m0/s1.
What are the key properties of (1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?
(1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,18S,19R,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid is sourced from PubChem (CID 24870770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).