methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate

C21H24N2O3 — CID 163188953

IUPACmethyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC3=C4N=c5ccccc5=C4CCN3C[C@@H]2CC[C@H]1O
InChIInChI=1S/C21H24N2O3/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/h2-5,12,15,18-19,24H,6-11H2,1H3/t12-,15+,18+,19+/m0/s1
InChIKeyABXHGHKISIEEEJ-GGCQVYRISA-N
MW352.43 g/mol
LogP0.97
Rot. Bonds1

About methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate

methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate (PubChem CID 163188953) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate.

Molecular Properties

Compound Namemethyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate
PubChem CID163188953
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC3=C4N=c5ccccc5=C4CCN3C[C@@H]2CC[C@H]1O
InChIInChI=1S/C21H24N2O3/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/h2-5,12,15,18-19,24H,6-11H2,1H3/t12-,15+,18+,19+/m0/s1
InChIKeyABXHGHKISIEEEJ-GGCQVYRISA-N
XLogP0.97
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate?
The IUPAC name of methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate (CID 163188953) is methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate.
What is the SMILES notation for methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate?
The canonical SMILES for methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate is COC(=O)[C@@H]1[C@@H]2CC3=C4N=c5ccccc5=C4CCN3C[C@@H]2CC[C@H]1O.
What is the InChIKey of methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate?
The InChIKey is ABXHGHKISIEEEJ-GGCQVYRISA-N. The full InChI is InChI=1S/C21H24N2O3/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/h2-5,12,15,18-19,24H,6-11H2,1H3/t12-,15+,18+,19+/m0/s1.
What are the key properties of methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate?
methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15R,18R,19R,20R)-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydroyohimban-19-carboxylate is sourced from PubChem (CID 163188953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).