[(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C49H76N2O6 — CID 123945925

IUPAC[(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)C[C@H](O)C[C@@H](O)CC[C@@H]1C2C(=C[C@H](C)CC2OC(=O)C(C)(C)CC)C=C[C@@H]1C
InChIInChI=1S/C49H76N2O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-45(54)50-32-33-51-46(55)37-42(53)36-41(52)30-31-43-39(4)28-29-40-34-38(3)35-44(47(40)43)57-48(56)49(5,6)8-2/h9-10,12-13,15-16,18-19,21-22,24-25,28-29,34,38-39,41-44,47,52-53H,7-8,11,14,17,20,23,26-27,30-33,35-37H2,1-6H3,(H,50,54)(H,51,55)/t38-,39-,41-,42+,43-,44?,47?/m0/s1
InChIKeyAVPKWKFZTGFELB-OBJFUKGZSA-N
MW789.15 g/mol
LogP9.73
Rot. Bonds27

About [(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 123945925) has the molecular formula C49H76N2O6 and a molecular weight of 789.15 g/mol. Its IUPAC name is [(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID123945925
Molecular FormulaC49H76N2O6
Molecular Weight789.15 g/mol
Exact Mass788.57
IUPAC Name[(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)C[C@H](O)C[C@@H](O)CC[C@@H]1C2C(=C[C@H](C)CC2OC(=O)C(C)(C)CC)C=C[C@@H]1C
InChIInChI=1S/C49H76N2O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-45(54)50-32-33-51-46(55)37-42(53)36-41(52)30-31-43-39(4)28-29-40-34-38(3)35-44(47(40)43)57-48(56)49(5,6)8-2/h9-10,12-13,15-16,18-19,21-22,24-25,28-29,34,38-39,41-44,47,52-53H,7-8,11,14,17,20,23,26-27,30-33,35-37H2,1-6H3,(H,50,54)(H,51,55)/t38-,39-,41-,42+,43-,44?,47?/m0/s1
InChIKeyAVPKWKFZTGFELB-OBJFUKGZSA-N
XLogP9.73
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.15
LogP ≤ 59.73
H-Bond Donors ≤ 54
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 [(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[(3R,7S,8S)-8-[(3S,5R)-3,5-dihydroxy-7-[2-[methyl-[(Z)-octadec-9-enoyl]amino]ethylamino]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118233157
methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 11048644
2-[[10-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-6-ethyl-8-hydroxydecan-3-ylidene]amino]-6-(icosa-5,8,11,14,17-pentaenoylamino)hexanoic acid
CID 123612277
[(3R,7S,8S)-8-[(3S,5R)-3,5-dihydroxy-7-[[(3S)-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl]amino]-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 140680337
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid;methane
CID 160824247
[8-[5-acetyloxy-7-(cyclopropylamino)-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 10164831
7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 19365364
[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 130319879
(6R,8R)-10-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-2-[3-(diaminomethylideneamino)propyl]-6,8-dihydroxy-4-oxodecanoic acid
CID 58329094
(3S)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58894373
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 89079886
(3R,5R)-7-[(1S,2R,6S,8S,8aR)-8-(2,2-diethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 67697626

Frequently Asked Questions

What is the IUPAC name of [(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 123945925) is [(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)C[C@H](O)C[C@@H](O)CC[C@@H]1C2C(=C[C@H](C)CC2OC(=O)C(C)(C)CC)C=C[C@@H]1C.
What is the InChIKey of [(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is AVPKWKFZTGFELB-OBJFUKGZSA-N. The full InChI is InChI=1S/C49H76N2O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-45(54)50-32-33-51-46(55)37-42(53)36-41(52)30-31-43-39(4)28-29-40-34-38(3)35-44(47(40)43)57-48(56)49(5,6)8-2/h9-10,12-13,15-16,18-19,21-22,24-25,28-29,34,38-39,41-44,47,52-53H,7-8,11,14,17,20,23,26-27,30-33,35-37H2,1-6H3,(H,50,54)(H,51,55)/t38-,39-,41-,42+,43-,44?,47?/m0/s1.
What are the key properties of [(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 789.15 g/mol, XLogP of 9.73, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S,8S)-8-[(3S,5R)-7-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 123945925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).