1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]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-methylheptanoic acid

2.1.2 InChI

InChI=1S/C37H70N4O3/c1-26(10-7-11-27(2)35(43)44)30-12-13-31-34-32(15-17-37(30,31)4)36(3)16-14-29(24-28(36)25-33(34)42)41-23-9-22-40-20-6-5-19-39-21-8-18-38/h26-34,39-42H,5-25,38H2,1-4H3,(H,43,44)/t26-,27?,28-,29+,30-,31+,32+,33-,34+,36+,37-/m1/s1

2.1.3 InChI Key

ILXYORNRQWAVQT-QVUQJGHASA-N

2.2 Other Identifiers

2.2.1 UNII

DM3EKX84Y7

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (none)

2.3.2 Depositor-Supplied Synonyms

1. Ent-03

2. Dm3ekx84y7

3. Chembl5314916

4. Glxc-27573

5. (6r)-6-((3s,5r,7r,8r,9s,10s,13r,14s,17r)-3-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-7-hydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoic Acid

6. 2597832-98-7

7. Cholestan-26-oic Acid, 3-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]propyl]amino]-7-hydroxy-, (3beta,5alpha,7alpha)-

2.4 Create Date

2023-07-18

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₇₀N₄O₃
Molecular Weight	619.0 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	19
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	120
Heavy Atom Count	44
Formal Charge	0
Complexity	874
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

ENT-03

ENT-03

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