(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

C53H80N2O16 — CID 161109495

About (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

(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 (PubChem CID 161109495) has the molecular formula C53H80N2O16 and a molecular weight of 1001.22 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161109495
• Molecular Formula: C53H80N2O16
• Molecular Weight: 1001.22 g/mol
• Exact Mass: 1000.55
• IUPAC Name: (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
• SMILES: C.C.CCCN1CCC[C@@H]2Cc3c(ccc(C)c3O[C@@H]3O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)C[C@H]21.CCCN1CCC[C@@H]2Cc3c(ccc(O)c3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@H]21.O=C=O.O=C=O
• InChI: InChI=1S/C28H41NO6.C21H31NO6.2CO2.2CH4/c1-7-12-29-13-8-9-22-14-23-21(15-24(22)29)11-10-16(2)25(23)35-28-27(34-20(6)31)26(33-19(5)30)17(3)18(4)32-28;1-2-7-22-8-3-4-13-9-14-12(10-15(13)22)5-6-16(23)20(14)28-21-19(26)18(25)17(24)11-27-21;2*2-1-3;;/h10-11,17-18,22,24,26-28H,7-9,12-15H2,1-6H3;5-6,13,15,17-19,21,23-26H,2-4,7-11H2,1H3;;;2*1H4/t17-,18-,22-,24-,26+,27-,28+;13-,15-,17-,18+,19-,21+;;;;/m11..../s1
• InChIKey: UJMSOXPAIGAOPN-OIQZLPQFSA-N
• XLogP: 5.11
• TPSA: 245.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.22
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.C.CCCN1CCC[C@@H]2Cc3c(ccc(C)c3O[C@@H]3O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)C[C@H]21.CCCN1CCC[C@@H]2Cc3c(ccc(O)c3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@H]21.O=C=O.O=C=O.

What is the InChIKey of (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?

The InChIKey is UJMSOXPAIGAOPN-OIQZLPQFSA-N. The full InChI is InChI=1S/C28H41NO6.C21H31NO6.2CO2.2CH4/c1-7-12-29-13-8-9-22-14-23-21(15-24(22)29)11-10-16(2)25(23)35-28-27(34-20(6)31)26(33-19(5)30)17(3)18(4)32-28;1-2-7-22-8-3-4-13-9-14-12(10-15(13)22)5-6-16(23)20(14)28-21-19(26)18(25)17(24)11-27-21;2*2-1-3;;/h10-11,17-18,22,24,26-28H,7-9,12-15H2,1-6H3;5-6,13,15,17-19,21,23-26H,2-4,7-11H2,1H3;;;2*1H4/t17-,18-,22-,24-,26+,27-,28+;13-,15-,17-,18+,19-,21+;;;;/m11..../s1.

What are the key properties of (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?

(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 has a molecular weight of 1001.22 g/mol, XLogP of 5.11, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 161109495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).