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1000010-11-6 | L-Lysine, (4aS,6aR,11aR,11bS)-2,3,4,4a,5,6,6a,11,11a,11b-decahydro-4,4,6a,7,11b-pentamethyl-1H-benzo[a]fluoren-9-yl ester, hydrochloride (1:2)
CAS No: 1000010-11-6 Catalog No: AG000082 MDL No:
Product Description
Catalog Number:
AG000082
Chemical Name:
L-Lysine, (4aS,6aR,11aR,11bS)-2,3,4,4a,5,6,6a,11,11a,11b-decahydro-4,4,6a,7,11b-pentamethyl-1H-benzo[a]fluoren-9-yl ester, hydrochloride (1:2)
CAS Number:
1000010-11-6
Molecular Formula:
C28H46Cl2N2O2
Molecular Weight:
513.5830
IUPAC Name:
[(6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] (2S)-2,6-diaminohexanoate
InChI:
InChI=1S/C28H44N2O2/c1-18-15-20(32-25(31)21(30)9-6-7-14-29)16-19-17-23-27(4)12-8-11-26(2,3)22(27)10-13-28(23,5)24(18)19/h15-16,21-23H,6-14,17,29-30H2,1-5H3/t21-,22?,23+,27-,28+/m0/s1
InChI Key:
FETXNEPHJSHBDW-KUCDIBCTSA-N
SMILES:
NCCCC[C@@H](C(=O)Oc1cc(C)c2c(c1)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)N.Cl.Cl
Properties
Complexity:
693
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
440.34g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
440.672g/mol
Monoisotopic Mass:
440.34g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
78.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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