Sodium Taurodihydrofusidate

Synopsis, Chemistry

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Also known as: 42907-92-6, Sodium taurodihydrofusidate, Dtxsid801033903, Ethanesulfonic acid, 2-(((3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16alpha,17z)-16-(acetyloxy)-3,11-dihydroxy-21-oxo-29-nordammar-17(20)-en-21-yl)amino)-, monosodium salt

Molecular Formula

C₃₃H₅₄NNaO₇S

Molecular Weight

631.8 g/mol

InChI Key

IWQPOPSAISBUAH-VOVMJQHHSA-M

1 2D Structure

Sodium Taurodihydrofusidate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyl-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonate

2.1.2 InChI

InChI=1S/C33H55NO7S.Na/c1-19(2)9-8-10-22(30(38)34-15-16-42(39,40)41)28-23(21(4)35)18-33(7)25(28)17-27(37)29-31(5)13-12-26(36)20(3)24(31)11-14-32(29,33)6;/h19-20,23-27,29,36-37H,8-18H2,1-7H3,(H,34,38)(H,39,40,41);/q;+1/p-1/b28-22+;/t20-,23+,24-,25-,26+,27+,29-,31-,32-,33-;/m0./s1

2.1.3 InChI Key

IWQPOPSAISBUAH-VOVMJQHHSA-M

2.1.4 Canonical SMILES

CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCCC(C)C)C(=O)NCCS(=O)(=O)[O-])C(=O)C)C)O)C.[Na+]

2.1.5 Isomeric SMILES

C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCCC(C)C)\C(=O)NCCS(=O)(=O)[O-])C(=O)C)C)O)C.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 42907-92-6

2. Sodium Taurodihydrofusidate

3. Dtxsid801033903

4. Ethanesulfonic Acid, 2-(((3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16alpha,17z)-16-(acetyloxy)-3,11-dihydroxy-21-oxo-29-nordammar-17(20)-en-21-yl)amino)-, Monosodium Salt

2.3 Create Date

2009-08-20

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₅₄NNaO₇S
Molecular Weight	631.8 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	631.35186852 g/mol
Monoisotopic Mass	631.35186852 g/mol
Topological Polar Surface Area	152 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1200
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2