methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate

C21H25ClN2O3 — CID 15287515

IUPACmethyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]3C4=Nc5ccccc5[C@]4(Cl)CCN3C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C21H25ClN2O3/c1-27-20(26)18-13-10-16-19-21(22,14-4-2-3-5-15(14)23-19)8-9-24(16)11-12(13)6-7-17(18)25/h2-5,12-13,16-18,25H,6-11H2,1H3/t12-,13-,16-,17-,18+,21+/m0/s1
InChIKeyOMQYKJNWBCAVMP-XCJYFPORSA-N
MW388.90 g/mol
LogP2.86
Rot. Bonds1

About methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate

methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate (PubChem CID 15287515) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate.

Molecular Properties

Compound Namemethyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate
PubChem CID15287515
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Namemethyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]3C4=Nc5ccccc5[C@]4(Cl)CCN3C[C@@H]2CC[C@@H]1O
InChIInChI=1S/C21H25ClN2O3/c1-27-20(26)18-13-10-16-19-21(22,14-4-2-3-5-15(14)23-19)8-9-24(16)11-12(13)6-7-17(18)25/h2-5,12-13,16-18,25H,6-11H2,1H3/t12-,13-,16-,17-,18+,21+/m0/s1
InChIKeyOMQYKJNWBCAVMP-XCJYFPORSA-N
XLogP2.86
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate with MolForge

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Related Compounds

methyl (3R,5'aR,8'S,9'R,9'aS,10'aS)-8'-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
CID 15109290
(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 (2R,5'aR,8'R,9'R,9'aS,10'aS)-8'-hydroxy-3-oxospiro[1H-indole-2,1'-3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline]-9'-carboxylate
CID 163018905
methyl (1S,5aR,8S,9R,9aS,10aS)-8-hydroxy-1'-(6-methylpyrazin-2-yl)-2'-oxospiro[3,5,5a,6,7,8,9,9a,10,10a-decahydro-2H-pyrrolo[1,2-b]isoquinoline-1,3'-indole]-9-carboxylate
CID 160595760
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
methyl (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 21140476
methyl (1S,15R,18S,20S)-18-hydroxy-1,2,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 24870877
methyl (1S,15S,18R,19S,20R)-18-hydroxy-6,7-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 124804206
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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate?
The IUPAC name of methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate (CID 15287515) is methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate.
What is the SMILES notation for methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate?
The canonical SMILES for methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate is COC(=O)[C@@H]1[C@H]2C[C@H]3C4=Nc5ccccc5[C@]4(Cl)CCN3C[C@@H]2CC[C@@H]1O.
What is the InChIKey of methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate?
The InChIKey is OMQYKJNWBCAVMP-XCJYFPORSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-27-20(26)18-13-10-16-19-21(22,14-4-2-3-5-15(14)23-19)8-9-24(16)11-12(13)6-7-17(18)25/h2-5,12-13,16-18,25H,6-11H2,1H3/t12-,13-,16-,17-,18+,21+/m0/s1.
What are the key properties of methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate?
methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate has a molecular weight of 388.90 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,10R,15R,18S,19R,20S)-10-chloro-18-hydroxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate is sourced from PubChem (CID 15287515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).