[(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate

C51H77Cl2NO11 — CID 57128701

IUPAC[(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate
SMILESCCCCCCCCCCC[C@@H](CC(=O)N[C@@H]1[C@@H](OC(=O)CCCCCCCOc2ccc(Cl)cc2)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1O)OC(=O)CCCCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C51H77Cl2NO11/c1-4-5-6-7-8-9-10-13-18-23-42(62-45(56)24-19-14-11-16-21-34-59-40-30-26-38(52)27-31-40)36-44(55)54-47-49(48-43(63-50(47)58)37-61-51(2,3)65-48)64-46(57)25-20-15-12-17-22-35-60-41-32-28-39(53)29-33-41/h26-33,42-43,47-50,58H,4-25,34-37H2,1-3H3,(H,54,55)/t42-,43+,47+,48+,49+,50+/m0/s1
InChIKeyJKMRJFSQKYTDCK-FXBVOUFBSA-N
MW951.08 g/mol
LogP11.62
Rot. Bonds33

About [(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate

[(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate (PubChem CID 57128701) has the molecular formula C51H77Cl2NO11 and a molecular weight of 951.08 g/mol. Its IUPAC name is [(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate.

Molecular Properties

Compound Name[(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate
PubChem CID57128701
Molecular FormulaC51H77Cl2NO11
Molecular Weight951.08 g/mol
Exact Mass949.49
IUPAC Name[(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate
SMILESCCCCCCCCCCC[C@@H](CC(=O)N[C@@H]1[C@@H](OC(=O)CCCCCCCOc2ccc(Cl)cc2)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1O)OC(=O)CCCCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C51H77Cl2NO11/c1-4-5-6-7-8-9-10-13-18-23-42(62-45(56)24-19-14-11-16-21-34-59-40-30-26-38(52)27-31-40)36-44(55)54-47-49(48-43(63-50(47)58)37-61-51(2,3)65-48)64-46(57)25-20-15-12-17-22-35-60-41-32-28-39(53)29-33-41/h26-33,42-43,47-50,58H,4-25,34-37H2,1-3H3,(H,54,55)/t42-,43+,47+,48+,49+,50+/m0/s1
InChIKeyJKMRJFSQKYTDCK-FXBVOUFBSA-N
XLogP11.62
TPSA148.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.08
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate with MolForge

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Related Compounds

[(4aR,7R,8R,8aS)-6-hydroxy-2,2-dimethyl-7-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
CID 90687388
[(4aR,6R,7R,8R,8aS)-6-hydroxy-2,2-dimethyl-7-[[(3S)-3-(9-naphthalen-2-ylnonanoyloxy)tetradecanoyl]amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 9-naphthalen-2-ylnonanoate
CID 57122329
[(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 56613627
[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114798
[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate
CID 57267531
[(4aR,6R,7R,8R,8aS)-6-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-2,2-dimethyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-dodecanoyloxytetradecanoate
CID 22952407
2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 91340873
[(4aR,7R,8R,8aS)-6-hydroxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101107967
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 8-(4-methoxyphenyl)octanoate
CID 15487095
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate
CID 54083680
[(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
CID 56626638
[(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate
CID 10418767

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate?
The IUPAC name of [(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate (CID 57128701) is [(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate.
What is the SMILES notation for [(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate?
The canonical SMILES for [(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate is CCCCCCCCCCC[C@@H](CC(=O)N[C@@H]1[C@@H](OC(=O)CCCCCCCOc2ccc(Cl)cc2)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1O)OC(=O)CCCCCCCOc1ccc(Cl)cc1.
What is the InChIKey of [(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate?
The InChIKey is JKMRJFSQKYTDCK-FXBVOUFBSA-N. The full InChI is InChI=1S/C51H77Cl2NO11/c1-4-5-6-7-8-9-10-13-18-23-42(62-45(56)24-19-14-11-16-21-34-59-40-30-26-38(52)27-31-40)36-44(55)54-47-49(48-43(63-50(47)58)37-61-51(2,3)65-48)64-46(57)25-20-15-12-17-22-35-60-41-32-28-39(53)29-33-41/h26-33,42-43,47-50,58H,4-25,34-37H2,1-3H3,(H,54,55)/t42-,43+,47+,48+,49+,50+/m0/s1.
What are the key properties of [(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate?
[(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate has a molecular weight of 951.08 g/mol, XLogP of 11.62, 33 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7R,8R,8aS)-7-[[(3S)-3-[8-(4-chlorophenoxy)octanoyloxy]tetradecanoyl]amino]-6-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 8-(4-chlorophenoxy)octanoate is sourced from PubChem (CID 57128701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).