Name: Secotubeimoside I
Rating: 4 (6 reviews)

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HIT ID:HIT218679386
Cas No:
Common Name:Secotubeimoside I
IUPAC:5-[(6-{[2-(10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-5-hydroxy-2-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
IUPAC:5-[(6-{[2-(10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyloxy)-4,5-dihydroxyoxan-3-yl]oxy}-5-hydroxy-2-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
InChI key:TUOKVBKUAPFXAA-UHFFFAOYSA-N

Molecular Formula:C63H100O30
Molecular Weight:1337.463
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC4(C)C2(C)CC3)C(O)C(OC2OCC(O)C(O)C2O)C1OC(=O)CC(C)(O)CC(O)=O
SMILES:CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC4(C)C2(C)CC3)C(O)C(OC2OCC(O)C(O)C2O)C1OC(=O)CC(C)(O)CC(O)=O

Secotubeimoside I is a tubeimoside I analogue and can be used as a standard reference.

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