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78406-12-9 | [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dichloroacetate
CAS No: 78406-12-9 Catalog No: AG0053JR MDL No:
Product Description
Catalog Number:
AG0053JR
Chemical Name:
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dichloroacetate
CAS Number:
78406-12-9
Molecular Formula:
C29H46Cl2O2
Molecular Weight:
497.5803
IUPAC Name:
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dichloroacetate
InChI:
InChI=1S/C29H46Cl2O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(33-27(32)26(30)31)13-15-28(20,4)25(22)14-16-29(23,24)5/h9,18-19,21-26H,6-8,10-17H2,1-5H3
InChI Key:
IAZKUQHFBGEWGA-UHFFFAOYSA-N
SMILES:
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C(Cl)Cl)C)C
NSC Number:
528947
Properties
Complexity:
746
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
496.287g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
497.585g/mol
Monoisotopic Mass:
496.287g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
0
XLogP3:
10.5
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