methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide

C21H26Br2N2O3 — CID 45048914

IUPACmethyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide
SMILESBr.COC(=O)[C@H]1C(O)CC(Br)C2CN3CCc4c([nH]c5ccccc45)C3CC21
InChIInChI=1S/C21H25BrN2O3.BrH/c1-27-21(26)19-13-8-17-20-12(11-4-2-3-5-16(11)23-20)6-7-24(17)10-14(13)15(22)9-18(19)25;/h2-5,13-15,17-19,23,25H,6-10H2,1H3;1H/t13?,14?,15?,17?,18?,19-;/m1./s1
InChIKeyUJUBHAREMBAMBJ-KKTXMKARSA-N
MW514.26 g/mol
LogP3.60
Rot. Bonds1

About methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide

methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide (PubChem CID 45048914) has the molecular formula C21H26Br2N2O3 and a molecular weight of 514.26 g/mol. Its IUPAC name is methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide
PubChem CID45048914
Molecular FormulaC21H26Br2N2O3
Molecular Weight514.26 g/mol
Exact Mass512.03
IUPAC Namemethyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide
SMILESBr.COC(=O)[C@H]1C(O)CC(Br)C2CN3CCc4c([nH]c5ccccc45)C3CC21
InChIInChI=1S/C21H25BrN2O3.BrH/c1-27-21(26)19-13-8-17-20-12(11-4-2-3-5-16(11)23-20)6-7-24(17)10-14(13)15(22)9-18(19)25;/h2-5,13-15,17-19,23,25H,6-10H2,1H3;1H/t13?,14?,15?,17?,18?,19-;/m1./s1
InChIKeyUJUBHAREMBAMBJ-KKTXMKARSA-N
XLogP3.60
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.26
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide with MolForge

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Related Compounds

(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,15R,17S,18R,19R,20S)-17,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 101288058
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 (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
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
methyl 18-hydroxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate
CID 14166904
benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 69231611
methyl (1S,15S,18S,19S,20R)-18-hydroxy-6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163019272
methyl (1S,15R,18R,19R,20R)-18-hydroxy-7-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163065733

Frequently Asked Questions

What is the IUPAC name of methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide?
The IUPAC name of methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide (CID 45048914) is methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide.
What is the SMILES notation for methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide?
The canonical SMILES for methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide is Br.COC(=O)[C@H]1C(O)CC(Br)C2CN3CCc4c([nH]c5ccccc45)C3CC21.
What is the InChIKey of methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide?
The InChIKey is UJUBHAREMBAMBJ-KKTXMKARSA-N. The full InChI is InChI=1S/C21H25BrN2O3.BrH/c1-27-21(26)19-13-8-17-20-12(11-4-2-3-5-16(11)23-20)6-7-24(17)10-14(13)15(22)9-18(19)25;/h2-5,13-15,17-19,23,25H,6-10H2,1H3;1H/t13?,14?,15?,17?,18?,19-;/m1./s1.
What are the key properties of methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide?
methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide has a molecular weight of 514.26 g/mol, XLogP of 3.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide is sourced from PubChem (CID 45048914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).