Depositor: ChemIDplus
External ID: 000560543

Molecular Weight	406.51246 [g/mol]
Molecular Formula	C23H34O6
XLogP3	0.5
H-Bond Donor	4
H-Bond Acceptor	6
Rotatable Bond Count	2
Exact Mass	406.235539
MonoIsotopic Mass	406.235539
Topological Polar Surface Area	107
Heavy Atom Count	29
Formal Charge	0
Complexity	750
Isotope Atom Count	0
Defined Atom StereoCenter Count	6
Undefined Atom StereoCenter Count	2
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: 3-[(3S,5S,10R,13R,14S,17R)-3,5,
14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,
17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Canonical SMILES: CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)CO)O
Isomeric SMILES: C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)
CO)O
InChI: InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,
22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,
2-9,11-13H2,1H3/t15-,16+,17?,18?,20+,21-,22-,23-/m0/s1
InChIKey: ZNDMLUUNNNHNKC-WOCZMEKDSA-N

SID 154521   
CID 11219   
Related Substances:

Similar Substances: 1295 Links