[(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

C29H43NO6 — CID 165046524

IUPAC[(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
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(C)c3O[C@@H]3O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)C[C@H]21
InChIInChI=1S/C29H43NO6/c1-7-13-30-14-9-10-22-15-23-21(16-24(22)30)12-11-17(3)26(23)36-29-28(34-20(6)32)27(33-19(5)31)18(4)25(8-2)35-29/h11-12,18,22,24-25,27-29H,7-10,13-16H2,1-6H3/t18-,22-,24-,25-,27+,28-,29+/m1/s1
InChIKeyFMWJRVZGAZWSJT-JUHZRIKVSA-N
MW501.66 g/mol
LogP4.60
Rot. Bonds7

About [(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

[(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 (PubChem CID 165046524) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID165046524
Molecular FormulaC29H43NO6
Molecular Weight501.66 g/mol
Exact Mass501.31
IUPAC Name[(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
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(C)c3O[C@@H]3O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)C[C@H]21
InChIInChI=1S/C29H43NO6/c1-7-13-30-14-9-10-22-15-23-21(16-24(22)30)12-11-17(3)26(23)36-29-28(34-20(6)32)27(33-19(5)31)18(4)25(8-2)35-29/h11-12,18,22,24-25,27-29H,7-10,13-16H2,1-6H3/t18-,22-,24-,25-,27+,28-,29+/m1/s1
InChIKeyFMWJRVZGAZWSJT-JUHZRIKVSA-N
XLogP4.60
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCN1CCC[C@@H]2Cc3c(ccc(C)c3O[C@@H]3O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)C[C@H]21.
What is the InChIKey of [(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?
The InChIKey is FMWJRVZGAZWSJT-JUHZRIKVSA-N. The full InChI is InChI=1S/C29H43NO6/c1-7-13-30-14-9-10-22-15-23-21(16-24(22)30)12-11-17(3)26(23)36-29-28(34-20(6)32)27(33-19(5)31)18(4)25(8-2)35-29/h11-12,18,22,24-25,27-29H,7-10,13-16H2,1-6H3/t18-,22-,24-,25-,27+,28-,29+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 501.66 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 165046524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).