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77209-23-5 | 16,24-Cyclo-21-norchol-4-en-3-one, 17-acetyl-6-methyl-, (6alpha,16beta,17alpha)-, mixt. with (17alpha)-3-methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol
CAS No: 77209-23-5 Catalog No: AG005D5N MDL No:
Product Description
Catalog Number:
AG005D5N
Chemical Name:
16,24-Cyclo-21-norchol-4-en-3-one, 17-acetyl-6-methyl-, (6alpha,16beta,17alpha)-, mixt. with (17alpha)-3-methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol
CAS Number:
77209-23-5
Molecular Formula:
C47H64O4
Molecular Weight:
693.0087
IUPAC Name:
(4bS,6aS,6bS,10aR,11aS,11bR,13S)-6a,13-dimethyl-6b-(2-oxopropyl)-3,4,4a,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydroindeno[2,1-a]phenanthren-2-one;(8R,9S,13S,14S)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
InChI:
InChI=1S/C26H38O2.C21H26O2/c1-16-12-23-21(20-8-7-19(28)14-22(16)20)9-11-25(3)24(23)13-18-6-4-5-10-26(18,25)15-17(2)27;1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h14,16,18,20-21,23-24H,4-13,15H2,1-3H3;1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t16-,18+,20?,21+,23+,24-,25-,26-;17-,18-,19+,20+,21?/m01/s1
InChI Key:
ABYVFHQLUPAYMS-ALAJMMIDSA-N
SMILES:
O=C1CCC2C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(CCCC1)CC(=O)C)C.COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2(O)C#C)C
Properties
Complexity:
1240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
692.48g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
693.025g/mol
Monoisotopic Mass:
692.48g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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