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81515-15-3 | (6R)-6-[(1R,3aR,4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptane-1,2,4-triol
CAS No: 81515-15-3 Catalog No: AG005K7X MDL No:
Product Description
Catalog Number:
AG005K7X
Chemical Name:
(6R)-6-[(1R,3aR,4E,7aS)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptane-1,2,4-triol
CAS Number:
81515-15-3
Molecular Formula:
C27H44O4
Molecular Weight:
432.6359
IUPAC Name:
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2,4-triol
InChI:
InChI=1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22-,23?,24-,25+,26?,27-/m1/s1
InChI Key:
GDIBDBUYVICGLY-MONKDXFQSA-N
SMILES:
OCC(CC(C[C@H]([C@H]1CC[C@H]2[C@@]1(C)CCC/C/2=C\C=C/1\C[C@H](O)CCC1=C)C)O)(O)C
Properties
Complexity:
710
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
2
Exact Mass:
432.324g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
432.645g/mol
Monoisotopic Mass:
432.324g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
80.9A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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