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8059-60-7 | (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one; (Z)-N-carbamoyl-2-ethyl-but-2-enamide; 6-ethoxybenzothiazole-2-sulfonamide
CAS No: 8059-60-7 Catalog No: AG008M9X MDL No:
Product Description
Catalog Number:
AG008M9X
Chemical Name:
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one; (Z)-N-carbamoyl-2-ethyl-but-2-enamide; 6-ethoxybenzothiazole-2-sulfonamide
CAS Number:
8059-60-7
Molecular Formula:
C38H54N4O9S2
Molecular Weight:
774.9868
IUPAC Name:
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;N-carbamoyl-2-ethylbut-2-enamide;6-ethoxy-1,3-benzothiazole-2-sulfonamide
InChI:
InChI=1S/C22H32O4.C9H10N2O3S2.C7H12N2O2/c1-13(23)22(25)10-7-17-15-12-19(26-4)18-11-14(24)5-8-20(18,2)16(15)6-9-21(17,22)3;1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13;1-3-5(4-2)6(10)9-7(8)11/h11,15-17,19,25H,5-10,12H2,1-4H3;3-5H,2H2,1H3,(H2,10,12,13);3H,4H2,1-2H3,(H3,8,9,10,11)/t15-,16+,17+,19+,20-,21+,22+;;/m1../s1
InChI Key:
KMPLYESDOZJASB-IDDWKBPOSA-N
SMILES:
CC/C(=C/C)/C(=O)NC(=O)N.CO[C@H]1C[C@@H]2[C@@H]([C@@]3(C1=CC(=O)CC3)C)CC[C@]1([C@H]2CC[C@]1(O)C(=O)C)C.CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N
Properties
Complexity:
1220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
774.333g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
774.989g/mol
Monoisotopic Mass:
774.333g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
255A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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