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Eritoran

C66H126N2O19P2CAS 185955-34-41313.68 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEtherKetonePhosphate

Properties

Molecular formula
C66H126N2O19P2
Molar mass
1313.68 g/mol
Exact mass
1312.8430 Da
logP
15.29Crippen estimate
Polar surface area
300.6 Ų
H-bond donors / acceptors
7 / 15
Rotatable bonds
59
Stereocentres
R, R, R, R, R, R, S, R, S, R, Rin SMILES atom order

Identifiers

CAS number
185955-34-4
SMILES
CCCCCC/C=CCCCCCCCCCC(O)=N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC
InChIKey
BPSMYQFMCXXNPC-MFCPCZTFSA-N
InChI
InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1

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Names and synonyms

2 names
  • α-D-Glucopyranose, 3-O-decyl-2-deoxy-6-O-[2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[[(11Z)-1-oxo-11-octadecen-1-yl]amino]-4-O-phosphono-β-D-glucopyranosyl]-2-[(1,3-dioxotetradecyl)amino]-, 1-(dihydrogen phosphate)
  • α-D-Glucopyranose, 3-O-decyl-2-deoxy-6-O-[2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[[(11Z)-1-oxo-11-octadecenyl]amino]-4-O-phosphono-β-D-glucopyranosyl]-2-[(1,3-dioxotetradecyl)amino]-, 1-(dihydrogen phosphate)

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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