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Depositor: KEGG
External ID: C08596

Molecular Weight	658.90632 [g/mol]
Molecular Formula	C42H58O6
XLogP3-AA	8.1
H-Bond Donor	2
H-Bond Acceptor	6
Rotatable Bond Count	12
Tautomer Count	2
Exact Mass	658.42334
MonoIsotopic Mass	658.42334
Topological Polar Surface Area	96.4
Heavy Atom Count	48
Formal Charge	0
Complexity	1530
Isotope Atom Count	0
Defined Atom StereoCenter Count	5
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	7
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,
6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,
16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,
5-trimethylcyclohexyl] acetate
Canonical SMILES: CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC
(CC3(C)O)OC(=O)C)(C)C
Isomeric SMILES: C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12C(C[C@@H](C[C@]1(O2)C)O)(C)C)
/C=C/C=C(\C)/C=C=C3C(C[C@@H](C[C@@]3(C)O)OC(=O)C)(C)C
InChI: InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,
7)26-35(47-33(5)43)27-40(37,
10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,
9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,
18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1
InChIKey: SJWWTRQNNRNTPU-ABBNZJFMSA-N

SID 10789   
CID 5281239   
Related Substances:

Similar Substances: 63 Links

CAS: 3351-86-8
ChEBI: 5186
LIPIDMAPS: LMPR01070272
LipidBank: VCA0003
KNApSAcK: C00003773
3DMET: B05268