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Nanjing Well is focused on R&D, production & sales of Pharmaceutical Excipients & Synthetic Lubricating base oils.

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4 Drugs in Development

4 Drugs in Development

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₃₄H₆₅N₃O₉PS-₃

Molecular Weight

722.9 g/mol

InChI Key

DEZHAYSHVOQPPI-VLHVCALYSA-K

1 2D Structure

Squalamine phosphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;phosphate

2.1.2 InChI

InChI=1S/C34H65N3O5S.H3O4P/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35;1-5(2,3)4/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41);(H3,1,2,3,4)/p-3/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-;/m1./s1

2.1.3 InChI Key

DEZHAYSHVOQPPI-VLHVCALYSA-K

2.1.4 Canonical SMILES

CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCN)C)O)C)OS(=O)(=O)O.[O-]P(=O)([O-])[O-]

2.1.5 Isomeric SMILES

C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCN)C)O)C.[O-]P(=O)([O-])[O-]

2.2 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₆₅N₃O₉PS-₃
Molecular Weight	722.9 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	16
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	229
Heavy Atom Count	48
Formal Charge	-3
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2