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Depositor: KEGG
External ID: C08955

Molecular Weight	734.95614 [g/mol]
Molecular Formula	C41H66O11
XLogP3-AA	4.9
H-Bond Donor	6
H-Bond Acceptor	11
Rotatable Bond Count	5
Exact Mass	734.460513
MonoIsotopic Mass	734.460513
Topological Polar Surface Area	175
Heavy Atom Count	52
Formal Charge	0
Complexity	1410
Isotope Atom Count	0
Defined Atom StereoCenter Count	17
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,
5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,
5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,
12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,
14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)
(C)C)C(=O)O)C)C)C)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](CO[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)C(=O)O)C)C)C)O)O)O)O)O
InChI: InChI=1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)
20-49-34(32)51-27-12-13-38(6)25(37(27,
4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,
35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,
48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+,
41-/m0/s1
InChIKey: IBAJNOZMACNWJD-HVUPOBLPSA-N

SID 11147   
CID 441929   
Related Substances:

Similar Substances: 6884 Links

CAS: 35790-95-5
KNApSAcK: C00003529
3DMET: B02557