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1241946-89-3 | Cyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, N-(cyclopropylsulfonyl)-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]-5-methyl-4,14-dioxo-, sodium salt (1:?), (2R,3aR,10Z,11aS,12aR,14aR)-
CAS No: 1241946-89-3 Catalog No: AG000LNC MDL No:
Product Description
Catalog Number:
AG000LNC
Chemical Name:
Cyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, N-(cyclopropylsulfonyl)-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]-5-methyl-4,14-dioxo-, sodium salt (1:?), (2R,3aR,10Z,11aS,12aR,14aR)-
CAS Number:
1241946-89-3
Molecular Formula:
C38H47N5NaO7S2
Molecular Weight:
772.9289
IUPAC Name:
sodium;cyclopropylsulfonyl-[(1R,4R,7Z,15R,17R)-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carbonyl]azanide
InChI:
InChI=1S/C38H47N5O7S2.Na/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25;/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H2,41,42,44,46);/q;+1/p-1/b10-8-;/t23?,24-,27-,28-,38-;/m1./s1
InChI Key:
LLXQGDWGCCKOQP-OBABASCOSA-M
SMILES:
COc1ccc2c(c1C)nc(cc2O[C@@H]1C[C@@H]2[C@@H](C1)C(=O)N(C)CCCC/C=C\[C@H]1[C@](NC2=O)(C1)C(=O)NS(=O)(=O)C1CC1)c1scc(n1)C(C)C.[Na]
Properties
Complexity:
1490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
1
Exact Mass:
771.274g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
771.924g/mol
Monoisotopic Mass:
771.274g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
183A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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