Coreoside B

C₂₅H₃₆O₁₂CAS 1580464-83-0528.55 g/mol

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Acetal Alcohol Alkene Alkyne Ether

Properties

Molecular formula: C₂₅H₃₆O₁₂
Molar mass: 528.55 g/mol
Exact mass: 528.2207 Da
logP: -3.09Crippen estimate
Polar surface area: 198.8 Å²
H-bond donors / acceptors: 8 / 12
Rotatable bonds: 11
Stereocentres: S, S, R, S, R, S, S, R, Rin SMILES atom order
Double bonds: E, EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

1580464-83-0

SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(CC/C=C/C#CC#C/C=C/CO)CCO)CO)O)O)O)O)O

InChIKey

DJUIHAHXAHDXGQ-PABXJNOPSA-N

InChI

InChI=1S/C25H36O12/c26-12-9-7-5-3-1-2-4-6-8-10-16(11-13-27)35-25-23(21(32)20(31)18(14-28)36-25)37-24-22(33)19(30)17(29)15-34-24/h4,6-7,9,16-33H,8,10-15H2/b6-4+,9-7+/t16?,17-,18+,19-,20+,21-,22+,23+,24-,25+/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.27 (dt, J = 16.8, 6.8 Hz, 1H), 6.08 (dt, J = 16.8, 6.8 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 6.01 (d, J = 7.0 Hz, 1H), 5.71 (d, J = 16.8 Hz, 1H), 5.50 (d, J = 16.8 Hz, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.69 (t, J = 7.0 Hz, 1H), 4.41 (q, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 4.32 (t, J = 7.0 Hz, 1H), 4.24 (d, J = 6.8 Hz, 2H), 3.99 (d, J = 7.0 Hz, 2H), 3.95 (d, J = 7.0 Hz, 2H), 3.62 (t, J = 7.0 Hz, 2H), 3.60 (quint, J = 7.0 Hz, 1H), 2.04 (q, J = 6.9 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.96 (q, J = 7.0 Hz, 2H), 1.70 (q, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 144.5, 141.5, 124.7, 120.7, 108.9, 107.5, 90.2, 90.2, 88.1, 85.7, 79.6, 79.6, 79.1, 78.6, 78.1, 75.2, 74.6, 73.1, 71.7, 63.3, 62.5, 57.1, 38.7, 35.4, 27.6.

[M + H]+

[M + H]+ Calcd for C25H37O12 529.2280

[M + Na]+

[M + Na]+ Calcd for C25H36NaO12 551.2099

[M − H]−

[M − H]− Calcd for C25H35O12 527.2134

Elemental analysis

Anal. Calcd for C25H36O12: C, 56.81; H, 6.87.