2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate

C37H53ClN2O5 — CID 70578425

IUPAC2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCC[C@@H]1CC2c3cccc4[nH]c(Cl)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C37H53ClN2O5/c1-3-4-7-11-25(41)16-17-27-26(33(42)22-34(27)43)12-8-5-6-9-15-35(44)45-19-18-24-20-29-28-13-10-14-31-36(28)30(37(38)39-31)21-32(29)40(2)23-24/h10,13-14,16-17,24-27,29,32,34,39,41,43H,3-9,11-12,15,18-23H2,1-2H3/t24-,25+,26-,27-,29?,32-,34-/m1/s1
InChIKeyHXJJBMVUDWAOLU-CHNKNZANSA-N
MW641.29 g/mol
LogP7.12
Rot. Bonds16

About 2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate

2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 70578425) has the molecular formula C37H53ClN2O5 and a molecular weight of 641.29 g/mol. Its IUPAC name is 2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Name2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID70578425
Molecular FormulaC37H53ClN2O5
Molecular Weight641.29 g/mol
Exact Mass640.36
IUPAC Name2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCC[C@@H]1CC2c3cccc4[nH]c(Cl)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C37H53ClN2O5/c1-3-4-7-11-25(41)16-17-27-26(33(42)22-34(27)43)12-8-5-6-9-15-35(44)45-19-18-24-20-29-28-13-10-14-31-36(28)30(37(38)39-31)21-32(29)40(2)23-24/h10,13-14,16-17,24-27,29,32,34,39,41,43H,3-9,11-12,15,18-23H2,1-2H3/t24-,25+,26-,27-,29?,32-,34-/m1/s1
InChIKeyHXJJBMVUDWAOLU-CHNKNZANSA-N
XLogP7.12
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.29
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate with MolForge

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Related Compounds

3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl octanoate
CID 10414878
ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583
disodium;8-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]octyl phosphate
CID 46219744
[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate
CID 157004941
[(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate
CID 157004108
[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate
CID 157003115
[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate
CID 157005565
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of 2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate (CID 70578425) is 2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for 2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for 2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate is CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCC[C@@H]1CC2c3cccc4[nH]c(Cl)c(c34)C[C@H]2N(C)C1.
What is the InChIKey of 2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is HXJJBMVUDWAOLU-CHNKNZANSA-N. The full InChI is InChI=1S/C37H53ClN2O5/c1-3-4-7-11-25(41)16-17-27-26(33(42)22-34(27)43)12-8-5-6-9-15-35(44)45-19-18-24-20-29-28-13-10-14-31-36(28)30(37(38)39-31)21-32(29)40(2)23-24/h10,13-14,16-17,24-27,29,32,34,39,41,43H,3-9,11-12,15,18-23H2,1-2H3/t24-,25+,26-,27-,29?,32-,34-/m1/s1.
What are the key properties of 2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 641.29 g/mol, XLogP of 7.12, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,9S)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 70578425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).