[(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

C47H80N2O6 — CID 140680337

IUPAC[(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
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CC[C@H](NC(=O)C[C@H](O)C[C@@H](O)CC[C@@H]2C3C(=C[C@H](C)CC3OC(=O)C(C)(C)CC)C=C[C@@H]2C)C1
InChIInChI=1S/C47H80N2O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(53)49-29-28-38(34-49)48-43(52)33-40(51)32-39(50)26-27-41-36(4)24-25-37-30-35(3)31-42(45(37)41)55-46(54)47(5,6)8-2/h15-16,24-25,30,35-36,38-42,45,50-51H,7-14,17-23,26-29,31-34H2,1-6H3,(H,48,52)/b16-15-/t35-,36-,38-,39-,40+,41-,42?,45?/m0/s1
InChIKeyQPZHGUUMKFIZAG-CIODYLOWSA-N
MW769.16 g/mol
LogP9.78
Rot. Bonds26

About [(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

[(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 (PubChem CID 140680337) has the molecular formula C47H80N2O6 and a molecular weight of 769.16 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140680337
Molecular FormulaC47H80N2O6
Molecular Weight769.16 g/mol
Exact Mass768.60
IUPAC Name[(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
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N1CC[C@H](NC(=O)C[C@H](O)C[C@@H](O)CC[C@@H]2C3C(=C[C@H](C)CC3OC(=O)C(C)(C)CC)C=C[C@@H]2C)C1
InChIInChI=1S/C47H80N2O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(53)49-29-28-38(34-49)48-43(52)33-40(51)32-39(50)26-27-41-36(4)24-25-37-30-35(3)31-42(45(37)41)55-46(54)47(5,6)8-2/h15-16,24-25,30,35-36,38-42,45,50-51H,7-14,17-23,26-29,31-34H2,1-6H3,(H,48,52)/b16-15-/t35-,36-,38-,39-,40+,41-,42?,45?/m0/s1
InChIKeyQPZHGUUMKFIZAG-CIODYLOWSA-N
XLogP9.78
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.16
LogP ≤ 59.78
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 [(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 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
[(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
(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
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
(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
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 66658880
(3R,5R)-7-[(1S,2S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 163551720
[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[(5S)-3-hydroxy-7-oxo-5-phosphanyldecyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 90334965
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;2-amino-3-phenylpropanoic acid
CID 67211645
CID 164935620
CID 164935620
4-(2,2-dimethylbutanoyloxy)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid
CID 14373155

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCC/C=C\CCCCCCCC(=O)N1CC[C@H](NC(=O)C[C@H](O)C[C@@H](O)CC[C@@H]2C3C(=C[C@H](C)CC3OC(=O)C(C)(C)CC)C=C[C@@H]2C)C1.
What is the InChIKey of [(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?
The InChIKey is QPZHGUUMKFIZAG-CIODYLOWSA-N. The full InChI is InChI=1S/C47H80N2O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(53)49-29-28-38(34-49)48-43(52)33-40(51)32-39(50)26-27-41-36(4)24-25-37-30-35(3)31-42(45(37)41)55-46(54)47(5,6)8-2/h15-16,24-25,30,35-36,38-42,45,50-51H,7-14,17-23,26-29,31-34H2,1-6H3,(H,48,52)/b16-15-/t35-,36-,38-,39-,40+,41-,42?,45?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 769.16 g/mol, XLogP of 9.78, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 140680337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).