1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3R,6R)-6-[(3S,5R,7R,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

2.1.2 InChI

InChI=1S/C34H65N3O5S/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/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28+,29+,30-,31-,32?,33+,34-/m1/s1

2.1.3 InChI Key

UIRKNQLZZXALBI-XJTYUZMVSA-N

2.1.4 Canonical SMILES

CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCN)C)O)C)OS(=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]3C2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCN)C)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ent01

2. Ent-01

3. Glxc-26740

2.3 Create Date

2023-03-27

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₆₅N₃O₅S
Molecular Weight	628.0 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	16
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	142
Heavy Atom Count	43
Formal Charge	0
Complexity	976
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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