Molecular Weight	1105.26272 [g/mol]
Molecular Formula	C54H88O23
XLogP3-AA	0.2
H-Bond Donor	14
H-Bond Acceptor	23
Rotatable Bond Count	12
Exact Mass	1104.571639
MonoIsotopic Mass	1104.571639
Topological Polar Surface Area	374
Heavy Atom Count	77
Formal Charge	0
Complexity	2130
Isotope Atom Count	0
Defined Atom StereoCenter Count	28
Undefined Atom StereoCenter Count	1
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: (2S,3R,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,
14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,
3,4a,5,6,7,8,9,10,12,12a,14,
14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4R,5R,6S)-3,4,
5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,
5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2-
carboxylic acid
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC
(CC7)(C)C)CO)O)C)C)C)C(=O)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)
O)O)O)O
Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O
[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC([C@@]7([C@H]6CC
(CC7)(C)C)CO)O)C)C)C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9
[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O
InChI: InChI=1S/C54H88O23/c1-22-31(58)34(61)38(65)46(71-22)76-42-40(67)41(75-
47-39(66)36(63)33(60)26(73-47)20-70-45-37(64)35(62)32(59)25(19-55)72-45)
43(44(68)69)77-48(42)74-30-12-13-51(6)27(50(30,
4)5)11-14-52(7)28(51)10-9-23-24-17-49(2,3)15-16-54(24,
21-56)29(57)18-53(23,52)8/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,
69)/t22-,24-,25+,26+,27-,28+,29?,30-,31-,32-,33+,34+,35-,36-,37+,38+,
39+,40-,41+,42+,43-,45+,46-,47-,48+,51-,52+,53+,54+/m0/s1
InChIKey: LDPKDIVFHXKSCE-GVIDDALXSA-N

CID 73506   
Related Compounds:

Similar Compounds: 3135 Links

Substances: 4 Links

Category: [for same structure substances]