(2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol

C21H31NO6 — CID 138629984

IUPAC(2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(O)c3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C[C@H]21
InChIInChI=1S/C21H31NO6/c1-2-7-22-8-3-4-13-9-14-12(10-15(13)22)5-6-16(23)20(14)28-21-19(26)18(25)17(24)11-27-21/h5-6,13,15,17-19,21,23-26H,2-4,7-11H2,1H3/t13-,15-,17+,18+,19-,21+/m1/s1
InChIKeyPUKCOQLPBSJPTH-LEFJJMSBSA-N
MW393.48 g/mol
LogP0.80
Rot. Bonds4

About (2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol

(2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol (PubChem CID 138629984) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol
PubChem CID138629984
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name(2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(O)c3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C[C@H]21
InChIInChI=1S/C21H31NO6/c1-2-7-22-8-3-4-13-9-14-12(10-15(13)22)5-6-16(23)20(14)28-21-19(26)18(25)17(24)11-27-21/h5-6,13,15,17-19,21,23-26H,2-4,7-11H2,1H3/t13-,15-,17+,18+,19-,21+/m1/s1
InChIKeyPUKCOQLPBSJPTH-LEFJJMSBSA-N
XLogP0.80
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-acetyloxy-5,6-dimethyloxan-4-yl] acetate;bis(carbon dioxide);methane
CID 161109495
(2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 159837977
sodium;[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-(2,2-dimethylpropanoyloxy)-5,6-dimethyloxan-4-yl] 2,2-dimethylpropanoate;(2S,3R,4S,5R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol;bis(carbon dioxide);hydroxide
CID 165016347
ethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
CID 155319165
[(4aR,10aR)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] hydrogen sulfate;[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl] hydrogen sulfate
CID 162179665
[(2S,3R,4S,5R,6R)-2-[[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 165046524
[(4aR,10aR)-6-phosphonooxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl] dihydrogen phosphate
CID 155331166
methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate
CID 167567085
[(4aR,10aR)-7-methyl-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy-tri(propan-2-yl)silane
CID 158390149
(3aS,9aR)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 10105311
(3aR,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 10036887
(3aS,9aS)-1-propyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indol-5-ol
CID 11776081

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol (CID 138629984) is (2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol is CCCN1CCC[C@@H]2Cc3c(ccc(O)c3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C[C@H]21.
What is the InChIKey of (2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol?
The InChIKey is PUKCOQLPBSJPTH-LEFJJMSBSA-N. The full InChI is InChI=1S/C21H31NO6/c1-2-7-22-8-3-4-13-9-14-12(10-15(13)22)5-6-16(23)20(14)28-21-19(26)18(25)17(24)11-27-21/h5-6,13,15,17-19,21,23-26H,2-4,7-11H2,1H3/t13-,15-,17+,18+,19-,21+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol?
(2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol has a molecular weight of 393.48 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[[(4aR,10aR)-7-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-6-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 138629984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).