(6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol

C22H27NO2 — CID 139760122

IUPAC(6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol
SMILESCCCCN1Cc2ccc(C)cc2[C@H]2c3cc(O)c(O)cc3CC[C@@H]21
InChIInChI=1S/C22H27NO2/c1-3-4-9-23-13-16-6-5-14(2)10-17(16)22-18-12-21(25)20(24)11-15(18)7-8-19(22)23/h5-6,10-12,19,22,24-25H,3-4,7-9,13H2,1-2H3/t19-,22-/m0/s1
InChIKeyVSISISHXWXIAQT-UGKGYDQZSA-N
MW337.46 g/mol
LogP4.47
Rot. Bonds3

About (6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol

(6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol (PubChem CID 139760122) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol.

Molecular Properties

Compound Name(6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol
PubChem CID139760122
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol
SMILESCCCCN1Cc2ccc(C)cc2[C@H]2c3cc(O)c(O)cc3CC[C@@H]21
InChIInChI=1S/C22H27NO2/c1-3-4-9-23-13-16-6-5-14(2)10-17(16)22-18-12-21(25)20(24)11-15(18)7-8-19(22)23/h5-6,10-12,19,22,24-25H,3-4,7-9,13H2,1-2H3/t19-,22-/m0/s1
InChIKeyVSISISHXWXIAQT-UGKGYDQZSA-N
XLogP4.47
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol with MolForge

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Related Compounds

(6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol
CID 57104501
(6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol
CID 139760150
(6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
CID 57340488
(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide
CID 54581767
(4aR,10bR)-9-methyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-3-ol
CID 58421256
(6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride
CID 86613423
[6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545752
(6aS)-2-bromo-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 71026253
(6aS)-2-amino-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol
CID 89200446
(6aR,13bR)-3-(hydroxymethyl)-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-2-ol
CID 67852310
[6-methyl-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545777
(6aS,13bS)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol;hydrochloride
CID 135797830

Frequently Asked Questions

What is the IUPAC name of (6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol?
The IUPAC name of (6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol (CID 139760122) is (6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol.
What is the SMILES notation for (6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol?
The canonical SMILES for (6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol is CCCCN1Cc2ccc(C)cc2[C@H]2c3cc(O)c(O)cc3CC[C@@H]21.
What is the InChIKey of (6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol?
The InChIKey is VSISISHXWXIAQT-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H27NO2/c1-3-4-9-23-13-16-6-5-14(2)10-17(16)22-18-12-21(25)20(24)11-15(18)7-8-19(22)23/h5-6,10-12,19,22,24-25H,3-4,7-9,13H2,1-2H3/t19-,22-/m0/s1.
What are the key properties of (6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol?
(6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol has a molecular weight of 337.46 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12bR)-6-butyl-2-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol is sourced from PubChem (CID 139760122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).