Compound Summary for: CID 44370808

Molecular Formula: C42H62O16   Molecular Weight: 822.93208   InChIKey: LPLVUJXQOOQHMX-BRQNTQFRSA-N
Compound Information
CID 44370808
Create Date: 2009-11-19
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 822.93208 [g/mol]
Molecular FormulaC42H62O16
XLogP3-AA3.7
H-Bond Donor8
H-Bond Acceptor16
Rotatable Bond Count7
Exact Mass822.403786
MonoIsotopic Mass822.403786
Topological Polar Surface Area267
Heavy Atom Count58
Formal Charge0
Complexity1730
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count12
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name6-[2-[[(3S,4aR,6aR,6bS,11S,14aR,14bS)-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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
InChIInChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19?,21-,22-,23?,24?,25?,26?,27?,28?,29?,30?,31+,34?,35?,38?,39-,40-,41+,42+/m0/s1
InChIKeyLPLVUJXQOOQHMX-BRQNTQFRSA-N
Canonical SMILESCC1(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
Isomeric SMILESC[C@@]1(CCC2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C)C2C1)C)C)C(=O)O
Old Version Substance Information