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20230-41-5 | Pregn-5-en-20-one, 11-(acetyloxy)-3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-14-hydroxy-12-(3-methyl-1-oxobutoxy)-, (3β,11α,12β,14β)- (9CI)
CAS No: 20230-41-5 Catalog No: AG002868 MDL No:MFCD23103705
Product Description
Catalog Number:
AG002868
Chemical Name:
Pregn-5-en-20-one, 11-(acetyloxy)-3-[(O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-14-hydroxy-12-(3-methyl-1-oxobutoxy)-, (3β,11α,12β,14β)- (9CI)
CAS Number:
20230-41-5
MDL Number:
MFCD23103705
IUPAC Name:
[17-acetyl-11-acetyloxy-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate
InChI:
InChI=1S/C49H78O17/c1-23(2)19-35(52)64-45-43(62-28(7)51)38-32(49(55)18-16-31(24(3)50)48(45,49)9)14-13-29-20-30(15-17-47(29,38)8)63-36-21-33(56-10)41(26(5)59-36)65-37-22-34(57-11)42(27(6)60-37)66-46-40(54)44(58-12)39(53)25(4)61-46/h13,23,25-27,30-34,36-46,53-55H,14-22H2,1-12H3
InChI Key:
YBYQJMJCNJMYGM-UHFFFAOYSA-N
Properties
Complexity:
1760
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
938.524g/mol
Formal Charge:
0
Heavy Atom Count:
66
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
939.146g/mol
Monoisotopic Mass:
938.524g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
213A^2
Undefined Atom Stereocenter Count:
22
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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