GSK2578999A

CAT: 0931-T27465-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T27465-01Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1422355-59-6

Target

Others

Related Pathways

Others

Bioactivity

GSK2578999A is a betulin derivative with antitumor activity.

Smiles

C(C(NC1(CC1)C2=CC=C(Cl)C=C2)=O)(=O)[C@]34C([C@@]5([C@@](C)(CC3)[C@@]6(C)[C@](CC5)([C@]7(C)[C@@](CC6)(C(C)(C)[C@@H](OC(CC(C(O)=O)(C)C)=O)CC7)[H])[H])[H])=C(C(C)C)C(=O)C4

Molecular Formula

C46H62ClNO7

Molecular Weight

776.44

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

CAS Number	1422355-59-6
PubChem CID	71494759
IUPAC Name	4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[1-(4-chlorophenyl)cyclopropyl]amino]-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
Molecular Formula	C46H62ClNO7
Molecular Weight	776.4
XLogP	9.3
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Heavy Atom Count	55
Formal Charge	0
Complexity	1680

SMILES

CC(C)C1=C2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1=O)C(=O)C(=O)NC6(CC6)C7=CC=C(C=C7)Cl)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C

InChI

InChI=1S/C46H62ClNO7/c1-26(2)35-30(49)24-45(37(51)38(52)48-46(22-23-46)27-10-12-28(47)13-11-27)21-20-43(8)29(36(35)45)14-15-32-42(7)18-17-33(55-34(50)25-40(3,4)39(53)54)41(5,6)31(42)16-19-44(32,43)9/h10-13,26,29,31-33H,14-25H2,1-9H3,(H,48,52)(H,53,54)/t29-,31+,32-,33+,42+,43-,44-,45-/m1/s1

InChIKey

IUWUTHQKJSMUDX-GBIHXZFOSA-N

Chemical Structure

2D Structure

CAS: 1422355-59-6

CID: 71494759

Formula: C46H62ClNO7

MW: 776.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	776.4
XLogP3	9.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	775.4214810
Monoisotopic Mass	775.4214810
Topological Polar Surface Area	127 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	1680
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS131592	GSK2578999A

GSK2578999A

Chemical Information

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