DTXSID00925481

(3S,5S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

CAS: 12626-45-8

Molecular Formula	`C36H52O15`
Molecular Weight	724.8 g/mol
LogP	-2.3
Topological Polar Surface Area	242.0 A2
Hydrogen Bond Donors	8
Hydrogen Bond Acceptors	15
Rotatable Bonds	7
Exact Mass	724.3306
Heavy Atoms	51
Complexity	1410.0

Chemical Identifiers

CAS Number	12626-45-8
SMILES	`CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=COC(=O)C=C7)C)C=O)CO)O)O)O`
InChIKey	`FTYPVGIUGXFIID-JOFORUBPSA-N`

📖 Product Overview

DTXSID00925481 (CAS: 12626-45-8) is a chemical compound with molecular formula C36H52O15 and molecular weight 724.8 g/mol. Its IUPAC systematic name is (3S,5S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde. LogP -2.3 Topological Polar Surface Area 242.0 A2 Hydrogen Bond Donors 8 Hydrogen Bond Acceptors 15 Rotatable Bonds 7 Exact Mass 724.3306 Heavy Atoms 51 Complexity 1410.0 InChI Key: FTYPVGIUGXFIID-JOFORUBPSA-N. SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=COC(=O)C=C7)C)C=O)CO)O)O)O.

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