methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride

C21H27ClN2O3 — CID 24871294

IUPACmethyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1[C@H]2C[C@H]3C4N=c5ccccc5=C4CCN3C[C@@H]2CC[C@@H]1O.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;/h2-5,12,15,17-20,24H,6-11H2,1H3;1H/t12-,15-,17-,18-,19-,20?;/m0./s1
InChIKeyRWJILSOGFZZQPH-QHMNNWJESA-N
MW390.91 g/mol
LogP0.92
Rot. Bonds1

About methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride

methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride (PubChem CID 24871294) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
PubChem CID24871294
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Namemethyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1[C@H]2C[C@H]3C4N=c5ccccc5=C4CCN3C[C@@H]2CC[C@@H]1O.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;/h2-5,12,15,17-20,24H,6-11H2,1H3;1H/t12-,15-,17-,18-,19-,20?;/m0./s1
InChIKeyRWJILSOGFZZQPH-QHMNNWJESA-N
XLogP0.92
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride?
The IUPAC name of 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) is methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride?
The canonical SMILES for methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride is COC(=O)[C@H]1[C@H]2C[C@H]3C4N=c5ccccc5=C4CCN3C[C@@H]2CC[C@@H]1O.Cl.
What is the InChIKey of methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride?
The InChIKey is RWJILSOGFZZQPH-QHMNNWJESA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;/h2-5,12,15,17-20,24H,6-11H2,1H3;1H/t12-,15-,17-,18-,19-,20?;/m0./s1.
What are the key properties of methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride?
methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride is sourced from PubChem (CID 24871294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).