KJTYJHIZNKTYCM-RJIZFEPVSA-N

Synopsis, Chemistry

DOSSIERs // Finished Dosage Formulations

1 Dossiers, 1 South Africa

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Also known as:

Molecular Formula

C₃₁H₅₀O₇

Molecular Weight

534.7 g/mol

InChI Key

KJTYJHIZNKTYCM-RJIZFEPVSA-N

1 2D Structure

KJTYJHIZNKTYCM-RJIZFEPVSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-16-acetyloxy-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-methylhept-5-enoic acid;hydrate

2.1.2 InChI

InChI=1S/C31H48O6.H2O/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);1H2/b26-20-;/t18-,21-,22-,23+,24+,25?,27-,29-,30-,31-;/m0./s1

2.1.3 InChI Key

KJTYJHIZNKTYCM-RJIZFEPVSA-N

2.1.4 Canonical SMILES

CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C.O

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(CC(/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C.O

2.2 Create Date

2017-09-13

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₅₀O₇
Molecular Weight	534.7 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	534.35565393 g/mol
Monoisotopic Mass	534.35565393 g/mol
Topological Polar Surface Area	105 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	994
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2