[(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

C61H87NO9 — CID 57122329

IUPAC[(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
SMILESCCCCCCCCCCC[C@@H](CC(=O)N[C@@H]1[C@@H](OC(=O)CCCCCCCCc2ccc3ccccc3c2)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1O)OC(=O)CCCCCCCCc1ccc2ccccc2c1
InChIInChI=1S/C61H87NO9/c1-4-5-6-7-8-9-10-17-22-35-52(68-55(64)36-23-18-13-11-15-20-29-46-38-40-48-31-25-27-33-50(48)42-46)44-54(63)62-57-59(58-53(69-60(57)66)45-67-61(2,3)71-58)70-56(65)37-24-19-14-12-16-21-30-47-39-41-49-32-26-28-34-51(49)43-47/h25-28,31-34,38-43,52-53,57-60,66H,4-24,29-30,35-37,44-45H2,1-3H3,(H,62,63)/t52-,53+,57+,58+,59+,60+/m0/s1
InChIKeyHIOZODNWZSTBIB-HQQKHABOSA-N
MW978.36 g/mol
LogP13.73
Rot. Bonds33

About [(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

[(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 (PubChem CID 57122329) has the molecular formula C61H87NO9 and a molecular weight of 978.36 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57122329
Molecular FormulaC61H87NO9
Molecular Weight978.36 g/mol
Exact Mass977.64
IUPAC Name[(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
SMILESCCCCCCCCCCC[C@@H](CC(=O)N[C@@H]1[C@@H](OC(=O)CCCCCCCCc2ccc3ccccc3c2)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1O)OC(=O)CCCCCCCCc1ccc2ccccc2c1
InChIInChI=1S/C61H87NO9/c1-4-5-6-7-8-9-10-17-22-35-52(68-55(64)36-23-18-13-11-15-20-29-46-38-40-48-31-25-27-33-50(48)42-46)44-54(63)62-57-59(58-53(69-60(57)66)45-67-61(2,3)71-58)70-56(65)37-24-19-14-12-16-21-30-47-39-41-49-32-26-28-34-51(49)43-47/h25-28,31-34,38-43,52-53,57-60,66H,4-24,29-30,35-37,44-45H2,1-3H3,(H,62,63)/t52-,53+,57+,58+,59+,60+/m0/s1
InChIKeyHIOZODNWZSTBIB-HQQKHABOSA-N
XLogP13.73
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.36
LogP ≤ 513.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 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)-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
[(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
[(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
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydroxy-5-[[(3S)-3-(9-naphthalen-1-ylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-naphthalen-1-ylnonanoate
CID 56622858
[(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
[(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
[(2R,3S,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-[[(3R)-3-(4-phenylbutanoyloxy)tetradecanoyl]amino]-3-sulfooxyoxan-4-yl] 4-phenylbutanoate
CID 54135870
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCC[C@@H](CC(=O)N[C@@H]1[C@@H](OC(=O)CCCCCCCCc2ccc3ccccc3c2)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1O)OC(=O)CCCCCCCCc1ccc2ccccc2c1.
What is the InChIKey of [(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?
The InChIKey is HIOZODNWZSTBIB-HQQKHABOSA-N. The full InChI is InChI=1S/C61H87NO9/c1-4-5-6-7-8-9-10-17-22-35-52(68-55(64)36-23-18-13-11-15-20-29-46-38-40-48-31-25-27-33-50(48)42-46)44-54(63)62-57-59(58-53(69-60(57)66)45-67-61(2,3)71-58)70-56(65)37-24-19-14-12-16-21-30-47-39-41-49-32-26-28-34-51(49)43-47/h25-28,31-34,38-43,52-53,57-60,66H,4-24,29-30,35-37,44-45H2,1-3H3,(H,62,63)/t52-,53+,57+,58+,59+,60+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 978.36 g/mol, XLogP of 13.73, 33 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57122329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).