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Depositor: KEGG
External ID: C08866

Molecular Weight	780.93846 [g/mol]
Molecular Formula	C41H64O14
XLogP3	1.5
H-Bond Donor	6
H-Bond Acceptor	14
Rotatable Bond Count	7
Exact Mass	780.429607
MonoIsotopic Mass	780.429607
Topological Polar Surface Area	203
Heavy Atom Count	55
Formal Charge	0
Complexity	1450
Isotope Atom Count	0
Defined Atom StereoCenter Count	21
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,
6R)-5-[(2S,4S,5S,6R)-4,
5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-
hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,
6,7,8,9,11,12,15,16,
17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Canonical SMILES: CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC
(C7C8=CC(=O)OC8)O)O)C)C)C)C)O)O
Isomeric SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3
[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(
[C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O
InChI: InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29
(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25
(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,
23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,
26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
InChIKey: LKRDZKPBAOKJBT-CNPIRKNPSA-N

SID 11059   
CID 91540   
Related Substances:

Similar Substances: 2807 Links

CAS: 4562-36-1
ChEBI: 28503
KNApSAcK: C00003622
3DMET: B02475