Depositor: KEGG
External ID: C04518

Molecular Weight	332.47698 [g/mol]
Molecular Formula	C21H32O3
XLogP3	2.5
H-Bond Donor	2
H-Bond Acceptor	3
Rotatable Bond Count	1
Tautomer Count	5
Exact Mass	332.235145
MonoIsotopic Mass	332.235145
Topological Polar Surface Area	57.5
Heavy Atom Count	24
Formal Charge	0
Complexity	596
Isotope Atom Count	0
Defined Atom StereoCenter Count	7
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: (8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,
13-dimethyl-2,6,7,8,9,11,12,14,15,
16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Canonical SMILES: CC(C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)O
Isomeric SMILES: C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O
InChI: InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,
2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,
18-,19-,20-,21-/m0/s1
InChIKey: MASCESDECGBIBB-HNXXTFFGSA-N

SID 7131   
CID 440368   
Related Substances:

Similar Substances: 3592 Links

CAS: 652-69-7
ChEBI: 16418
3DMET: B01751
Is a reactant or product of enzyme EC 1.1.1.149