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116782-73-1 | 2H-Pyran-3(6H)-one, 2-[[(3β,20S)-20-[(2,6-dideoxy-β-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-, (2R,6R)-
CAS No: 116782-73-1 Catalog No: AG000D8B MDL No:
Product Description
Catalog Number:
AG000D8B
Chemical Name:
2H-Pyran-3(6H)-one, 2-[[(3β,20S)-20-[(2,6-dideoxy-β-D-arabino-hexopyranosyl)oxy]-17-hydroxypregn-5-en-3-yl]oxy]-4-methoxy-6-methyl-, (2R,6R)-
CAS Number:
116782-73-1
Molecular Formula:
C34H52O9
Molecular Weight:
604.7713
IUPAC Name:
(2S,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
InChI:
InChI=1S/C34H52O9/c1-18-15-27(39-6)30(37)31(40-18)43-22-9-12-32(4)21(16-22)7-8-23-24(32)10-13-33(5)25(23)11-14-34(33,38)20(3)42-28-17-26(35)29(36)19(2)41-28/h7,15,18-20,22-26,28-29,31,35-36,38H,8-14,16-17H2,1-6H3/t18-,19-,20-,22-,23+,24-,25-,26-,28+,29+,31-,32-,33-,34-/m0/s1
InChI Key:
CGUNKFNCRCGQRL-ZECAFWDFSA-N
SMILES:
COC1=C[C@@H](C)O[C@H](C1=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(O)[C@@H](O[C@H]2C[C@@H](O)[C@@H]([C@H](O2)C)O)C)C)C1)C
Properties
Complexity:
1140
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
14
Defined Bond Stereocenter Count:
0
Exact Mass:
604.361g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
604.781g/mol
Monoisotopic Mass:
604.361g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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