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77145-92-7 | 6-Mcpdd
CAS No: 77145-92-7 Catalog No: AG0055IO MDL No:
Product Description
Catalog Number:
AG0055IO
Chemical Name:
6-Mcpdd
CAS Number:
77145-92-7
Molecular Formula:
C47H62O4
Molecular Weight:
690.9928
IUPAC Name:
(4aR,4bS,6aS,6bR,10aR,11aS,11bR)-6b-acetyl-4a,6a,13-trimethyl-4,4b,5,6,7,8,9,10,10a,11,11a,11b-dodecahydro-3H-indeno[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/C26H36O2.C21H26O2/c1-16-13-20-21(24(3)11-8-19(28)15-22(16)24)9-12-25(4)23(20)14-18-7-5-6-10-26(18,25)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/h13,15,18,20-21,23H,5-12,14H2,1-4H3;1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t18-,20-,21+,23+,24-,25+,26-;17-,18-,19+,20+,21?/m11/s1
InChI Key:
FLAZWVDBJRUOAH-XBTXHGATSA-N
SMILES:
O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@@]2(CCCC1)C(=O)C)C)C)C.COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2(O)C#C)C
Properties
Complexity:
1320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
690.465g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
691.009g/mol
Monoisotopic Mass:
690.465g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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