DTXSID50859641

6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS: 1970133-70-0

Molecular Formula	`C42H62O16`
Molecular Weight	822.9 g/mol
LogP	3.7
Topological Polar Surface Area	267.0 A2
Hydrogen Bond Donors	8
Hydrogen Bond Acceptors	16
Rotatable Bonds	7
Exact Mass	822.4038
Heavy Atoms	58
Complexity	1730.0

Chemical Identifiers

CAS Number	1970133-70-0
SMILES	`CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C`
InChIKey	`LPLVUJXQOOQHMX-UHFFFAOYSA-N`

📖 Product Overview

DTXSID50859641 (CAS: 1970133-70-0) is a chemical compound with molecular formula C42H62O16 and molecular weight 822.9 g/mol. Its IUPAC systematic name is 6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid. LogP 3.7 Topological Polar Surface Area 267.0 A2 Hydrogen Bond Donors 8 Hydrogen Bond Acceptors 16 Rotatable Bonds 7 Exact Mass 822.4038 Heavy Atoms 58 Complexity 1730.0 InChI Key: LPLVUJXQOOQHMX-UHFFFAOYSA-N. SMILES: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.

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