AG0039L4

86408-72-2 | sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-3-sulfonate

AG0039L4

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CAS Number	86408-72-2
Catalog Number	AG0039L4(AGN-PC-0V4ZQ5)
Chemical Name	sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-3-sulfonate
IUPAC Name	sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate
InChI	InChI=1S/C20H28O5S.Na/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);/q;+1/p-1/t17-,19-,20-;/m1./s1
InChI Key	RCVIHORGZULVTN-YGJXXQMASA-M
MDL Number	MFCD26131248
Molecular Formula	C20H27NaO5S
Molecular Weight	402.4801
SMILES	O=[C@@]([C@@H]2CCC[C@]3(C)C1=C(CC[C@]23[H])C=C(C(C)C)C(S(=O)([O-])=O)=C1)OC.[Na+]
UNII	51MO2B2OSB
Synonyms	1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-1-phenanthrenecarboxylic acid 6-sodium salt, 12-sulfodehydroabietic acid, ecabet, ecabet sodium, TA 2711, TA-2711, TA-2711E, ecabet sodium, 86408-72-2, TA-2711, UNII-51MO2B2OSB, Gastrom, 51MO2B2OSB, TA-2711E, AK136115, Ecabet sodium [JAN], ecabet-sodium, ecabetsodiumsalt, ecabet sodium,99+%, C20H27NaO5S, MLS006010228, SCHEMBL1650174, BCP11708, KS-00000G4H, MFCD00866896, AKOS022171692, 12-sulfodehydroabieticacidmonosodiumsalt, API0002513, SMR004701309, U154, AX8127117, FT-0630941, ST24030412, sulfodehydroabieticacidmonosodiumsaltusxxam#4529602, (1r-(1-alpha,4a-beta,10a-alpha))--methylethyl)-6-sulfomonosodiumsalt, (1R-(1-alpha,4a-beta,10a-alpha))-1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-1-phenanthrenecarboxylic acid sodium salt, sodium (4bS,8R,8aR)-8-carboxy-2-isopropyl-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-3-sulfonate, sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate, Ecabet sodium salt, C20H28O5S.Na, C20-H28-O5-S.Na, Sulfodehydroabietic acid monosodium salt, CID656640, 12-Sulfodehydroabietic acid monosodium salt, 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-, (1R-(1-alpha,4a-beta,10a-alpha))-, monosodium salt,

Complexity	672
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	402.148g/mol
Formal Charge	0
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	402.481g/mol
Monoisotopic Mass	402.148g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	103A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number