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157757-66-9 | Benzoic acid, 2-[bis(2-chloroethyl)amino]-, (4aS,4bR,6aS,8S,10aS,10bS,12aS)-octadecahydro-10a,12a-dimethyl-2-oxonaphtho[2,1-f]quinolin-8-yl ester
CAS No: 157757-66-9 Catalog No: AG001POG MDL No:
Product Description
Catalog Number:
AG001POG
Chemical Name:
Benzoic acid, 2-[bis(2-chloroethyl)amino]-, (4aS,4bR,6aS,8S,10aS,10bS,12aS)-octadecahydro-10a,12a-dimethyl-2-oxonaphtho[2,1-f]quinolin-8-yl ester
CAS Number:
157757-66-9
Molecular Formula:
C30H42Cl2N2O3
Molecular Weight:
549.5721
IUPAC Name:
[(4aS,4bR,6aS,8S,10aS,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 2-[bis(2-chloroethyl)amino]benzoate
InChI:
InChI=1S/C30H42Cl2N2O3/c1-29-13-11-21(37-28(36)23-5-3-4-6-26(23)34(17-15-31)18-16-32)19-20(29)7-8-22-24(29)12-14-30(2)25(22)9-10-27(35)33-30/h3-6,20-22,24-25H,7-19H2,1-2H3,(H,33,35)/t20-,21-,22+,24-,25-,29-,30-/m0/s1
InChI Key:
ZHLHJJXYMZLGKL-QPNSFPETSA-N
SMILES:
ClCCN(c1ccccc1C(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl
Properties
Complexity:
836
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
548.257g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
549.577g/mol
Monoisotopic Mass:
548.257g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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