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100014-94-6 | 19-Norlanosta-1,5,23-triene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9β,10α,16α,23E)-, mixt. with (2β,9β,10α,16α,23E)-25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-19-norlanosta-5,23-diene-3,11,22-trione
CAS No: 100014-94-6 Catalog No: AG0000AE MDL No:
Product Description
Catalog Number:
AG0000AE
Chemical Name:
19-Norlanosta-1,5,23-triene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9β,10α,16α,23E)-, mixt. with (2β,9β,10α,16α,23E)-25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-19-norlanosta-5,23-diene-3,11,22-trione
CAS Number:
100014-94-6
IUPAC Name:
[(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate;[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
InChI:
InChI=1S/C32H46O8.C32H44O8/c2*1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3;10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b2*13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+;19-,21-,22+,25+,29+,30-,31+,32+/m11/s1
InChI Key:
TUTHJLKYUALZKH-UKUBKYPJSA-N
Properties
Complexity:
2480
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
17
Defined Bond Stereocenter Count:
2
Exact Mass:
1114.623g/mol
Formal Charge:
0
Heavy Atom Count:
80
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
1115.408g/mol
Monoisotopic Mass:
1114.623g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
276A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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