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1173040-34-0 | (3S,3aR,4S,6aS,7E,12S,15aS)-3,3a,4,6a,9,10,13,14-octahydro-12-hydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H-cycloundec[d]isoindole-1,11,15(2H,12H)-trione
CAS No: 1173040-34-0 Catalog No: AG01EQ73 MDL No:
Product Description
Catalog Number:
AG01EQ73
Chemical Name:
(3S,3aR,4S,6aS,7E,12S,15aS)-3,3a,4,6a,9,10,13,14-octahydro-12-hydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H-cycloundec[d]isoindole-1,11,15(2H,12H)-trione
CAS Number:
1173040-34-0
Molecular Formula:
C24H35NO4
Molecular Weight:
401.5390
IUPAC Name:
(1S,5S,9Z,11S,14S,15R,16S)-5-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,6,18-trione
InChI:
InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h11-13,16-18,20,22,27H,6-10H2,1-5H3,(H,25,29)/b14-11-/t16-,17+,18+,20+,22+,24-/m1/s1
InChI Key:
GBCXTRJHTIEBIA-DNJNAQMOSA-N
SMILES:
CC(C[C@@H]1NC(=O)[C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CCC(=O)[C@H](CCC2=O)O)C)C
Properties
Complexity:
765
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
1
Exact Mass:
401.257g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
401.547g/mol
Monoisotopic Mass:
401.257g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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