[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride

C27H36ClNO4 — CID 70532227

IUPAC[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride
SMILESCC(=O)Oc1cc(OCCCCCc2ccccc2)cc2c1[C@@H]1C[C@H](O)CC[C@H]1[C@H](C)N2.Cl
InChIInChI=1S/C27H35NO4.ClH/c1-18-23-13-12-21(30)15-24(23)27-25(28-18)16-22(17-26(27)32-19(2)29)31-14-8-4-7-11-20-9-5-3-6-10-20;/h3,5-6,9-10,16-18,21,23-24,28,30H,4,7-8,11-15H2,1-2H3;1H/t18-,21+,23-,24+;/m0./s1
InChIKeyGKNCTACPVAZTPR-SGXCSFLVSA-N
MW474.04 g/mol
LogP5.88
Rot. Bonds8

About [(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride

[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride (PubChem CID 70532227) has the molecular formula C27H36ClNO4 and a molecular weight of 474.04 g/mol. Its IUPAC name is [(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride
PubChem CID70532227
Molecular FormulaC27H36ClNO4
Molecular Weight474.04 g/mol
Exact Mass473.23
IUPAC Name[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride
SMILESCC(=O)Oc1cc(OCCCCCc2ccccc2)cc2c1[C@@H]1C[C@H](O)CC[C@H]1[C@H](C)N2.Cl
InChIInChI=1S/C27H35NO4.ClH/c1-18-23-13-12-21(30)15-24(23)27-25(28-18)16-22(17-26(27)32-19(2)29)31-14-8-4-7-11-20-9-5-3-6-10-20;/h3,5-6,9-10,16-18,21,23-24,28,30H,4,7-8,11-15H2,1-2H3;1H/t18-,21+,23-,24+;/m0./s1
InChIKeyGKNCTACPVAZTPR-SGXCSFLVSA-N
XLogP5.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.04
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride with MolForge

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Related Compounds

[(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate
CID 70542685
[(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate
CID 70532886
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
3-(3-phenylpropoxy)cyclopentan-1-ol
CID 79632249
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate
CID 22812608
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880
2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene
CID 107723846
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one
CID 19848836
(2S,4S)-2-methyl-N-[2-[3-(3-phenylpropoxy)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 120631933

Frequently Asked Questions

What is the IUPAC name of [(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride?
The IUPAC name of [(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride (CID 70532227) is [(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride.
What is the SMILES notation for [(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride?
The canonical SMILES for [(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride is CC(=O)Oc1cc(OCCCCCc2ccccc2)cc2c1[C@@H]1C[C@H](O)CC[C@H]1[C@H](C)N2.Cl.
What is the InChIKey of [(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride?
The InChIKey is GKNCTACPVAZTPR-SGXCSFLVSA-N. The full InChI is InChI=1S/C27H35NO4.ClH/c1-18-23-13-12-21(30)15-24(23)27-25(28-18)16-22(17-26(27)32-19(2)29)31-14-8-4-7-11-20-9-5-3-6-10-20;/h3,5-6,9-10,16-18,21,23-24,28,30H,4,7-8,11-15H2,1-2H3;1H/t18-,21+,23-,24+;/m0./s1.
What are the key properties of [(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride?
[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride has a molecular weight of 474.04 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride is sourced from PubChem (CID 70532227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).