[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate

C96H144O20 — CID 159858158

IUPAC[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate
SMILES[2H]C1=C([2H])[C@]([2H])(C)[C@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H]2C1=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C2OC(=O)[C@@H](C)C([2H])([2H])C([2H])([2H])[2H].[2H]C1=C([2H])[C@]([2H])(C)[C@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H]2C1=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C2OC(=O)[C@H](CC)C([2H])([2H])[2H].[2H]C1=C([2H])[C@]([2H])(C)[C@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H]2C1=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])[C@@H]2OC(=O)[C@@H](C)CC.[2H]O[C@@H]1CC(CC[C@@H]2[C@@H]3C(=C([2H])[C@]([2H])(C)C([2H])([2H])C3OC(=O)[C@@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H])C([2H])=C([2H])[C@]2([2H])C)OC(=O)C1([2H])[2H]
InChIInChI=1S/4C24H36O5/c4*1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h4*6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t3*14-,15-,16-,18+,19?,20-,21?,23-;14-,15-,16-,18+,19?,20-,21-,23-/m0000/s1/i1D3,3D3,5D2,6D,7D,10D,11D2,13D2,14D,15D,16D,25D;1D3,2D3,5D2,6D,7D,10D,11D2,14D,16D;2D3,3D3,6D,7D,10D,11D2,14D,16D;2D3,6D,7D,10D,11D2,14D,16D
InChIKeyNQUIKHIIHJCTHB-BFIWKMAWSA-N
MW1675.54 g/mol
LogP16.78
Rot. Bonds32

About [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate

[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate (PubChem CID 159858158) has the molecular formula C96H144O20 and a molecular weight of 1675.54 g/mol. Its IUPAC name is [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate.

Molecular Properties

Compound Name[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate
PubChem CID159858158
Molecular FormulaC96H144O20
Molecular Weight1675.54 g/mol
Exact Mass1674.38
IUPAC Name[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate
SMILES[2H]C1=C([2H])[C@]([2H])(C)[C@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H]2C1=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C2OC(=O)[C@@H](C)C([2H])([2H])C([2H])([2H])[2H].[2H]C1=C([2H])[C@]([2H])(C)[C@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H]2C1=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C2OC(=O)[C@H](CC)C([2H])([2H])[2H].[2H]C1=C([2H])[C@]([2H])(C)[C@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H]2C1=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])[C@@H]2OC(=O)[C@@H](C)CC.[2H]O[C@@H]1CC(CC[C@@H]2[C@@H]3C(=C([2H])[C@]([2H])(C)C([2H])([2H])C3OC(=O)[C@@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H])C([2H])=C([2H])[C@]2([2H])C)OC(=O)C1([2H])[2H]
InChIInChI=1S/4C24H36O5/c4*1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h4*6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t3*14-,15-,16-,18+,19?,20-,21?,23-;14-,15-,16-,18+,19?,20-,21-,23-/m0000/s1/i1D3,3D3,5D2,6D,7D,10D,11D2,13D2,14D,15D,16D,25D;1D3,2D3,5D2,6D,7D,10D,11D2,14D,16D;2D3,3D3,6D,7D,10D,11D2,14D,16D;2D3,6D,7D,10D,11D2,14D,16D
InChIKeyNQUIKHIIHJCTHB-BFIWKMAWSA-N
XLogP16.78
TPSA291.32 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001675.54
LogP ≤ 516.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate?
The IUPAC name of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate (CID 159858158) is [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate.
What is the SMILES notation for [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate?
The canonical SMILES for [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate is [2H]C1=C([2H])[C@]([2H])(C)[C@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H]2C1=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C2OC(=O)[C@@H](C)C([2H])([2H])C([2H])([2H])[2H].[2H]C1=C([2H])[C@]([2H])(C)[C@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H]2C1=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C2OC(=O)[C@H](CC)C([2H])([2H])[2H].[2H]C1=C([2H])[C@]([2H])(C)[C@H](CCC2C[C@@H](O)CC(=O)O2)[C@@H]2C1=C([2H])[C@]([2H])(C([2H])([2H])[2H])C([2H])([2H])[C@@H]2OC(=O)[C@@H](C)CC.[2H]O[C@@H]1CC(CC[C@@H]2[C@@H]3C(=C([2H])[C@]([2H])(C)C([2H])([2H])C3OC(=O)[C@@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H])C([2H])=C([2H])[C@]2([2H])C)OC(=O)C1([2H])[2H].
What is the InChIKey of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate?
The InChIKey is NQUIKHIIHJCTHB-BFIWKMAWSA-N. The full InChI is InChI=1S/4C24H36O5/c4*1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h4*6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t3*14-,15-,16-,18+,19?,20-,21?,23-;14-,15-,16-,18+,19?,20-,21-,23-/m0000/s1/i1D3,3D3,5D2,6D,7D,10D,11D2,13D2,14D,15D,16D,25D;1D3,2D3,5D2,6D,7D,10D,11D2,14D,16D;2D3,3D3,6D,7D,10D,11D2,14D,16D;2D3,6D,7D,10D,11D2,14D,16D.
What are the key properties of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate?
[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate has a molecular weight of 1675.54 g/mol, XLogP of 16.78, 32 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-(trideuteriomethyl)butanoate;[(1S,3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-3,3,4,4,4-pentadeuterio-2-methylbutanoate;[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-(trideuteriomethyl)-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2-(trideuteriomethyl)butanoate is sourced from PubChem (CID 159858158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).