[(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

C51H95NO9 — CID 90687388

IUPAC[(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
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1C(O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C51H95NO9/c1-6-9-12-15-18-21-23-26-29-32-35-38-45(54)58-42(37-34-31-28-25-20-17-14-11-8-3)40-44(53)52-47-49(48-43(59-50(47)56)41-57-51(4,5)61-48)60-46(55)39-36-33-30-27-24-22-19-16-13-10-7-2/h42-43,47-50,56H,6-41H2,1-5H3,(H,52,53)/t42-,43-,47-,48-,49-,50?/m1/s1
InChIKeyHWZFATRQLLBNBF-TYFIWNGFSA-N
MW866.32 g/mol
LogP12.88
Rot. Bonds39

About [(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

[(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 (PubChem CID 90687388) has the molecular formula C51H95NO9 and a molecular weight of 866.32 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90687388
Molecular FormulaC51H95NO9
Molecular Weight866.32 g/mol
Exact Mass865.70
IUPAC Name[(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
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1C(O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C51H95NO9/c1-6-9-12-15-18-21-23-26-29-32-35-38-45(54)58-42(37-34-31-28-25-20-17-14-11-8-3)40-44(53)52-47-49(48-43(59-50(47)56)41-57-51(4,5)61-48)60-46(55)39-36-33-30-27-24-22-19-16-13-10-7-2/h42-43,47-50,56H,6-41H2,1-5H3,(H,52,53)/t42-,43-,47-,48-,49-,50?/m1/s1
InChIKeyHWZFATRQLLBNBF-TYFIWNGFSA-N
XLogP12.88
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.32
LogP ≤ 512.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[(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
[(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
[(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
[(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
[(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
[(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
[(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-3-(2-hydroxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-tetradecanoyloxytetradecanoate
CID 10350742
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate
CID 54083680
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1C(O)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is HWZFATRQLLBNBF-TYFIWNGFSA-N. The full InChI is InChI=1S/C51H95NO9/c1-6-9-12-15-18-21-23-26-29-32-35-38-45(54)58-42(37-34-31-28-25-20-17-14-11-8-3)40-44(53)52-47-49(48-43(59-50(47)56)41-57-51(4,5)61-48)60-46(55)39-36-33-30-27-24-22-19-16-13-10-7-2/h42-43,47-50,56H,6-41H2,1-5H3,(H,52,53)/t42-,43-,47-,48-,49-,50?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 866.32 g/mol, XLogP of 12.88, 39 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90687388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).