(3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid

Category	Human immunodeficiency Virus (HIV)
CAS	150840-75-8
Description	RPR103611, the betulinic acid derivative, is a potent HIV-1 entry inhibitor with IC50s of 80, 0.27, and 0.17 for CCR5-tropic virus YU2, CXCR4-tropic virus NL4-3 and dual tropic virus 89.6, respectively.

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Synonyms	150840-75-8\|Rpr 103611\|Rpr-103611\|RPR103611\|(3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid\|(3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methyl-heptanoic acid\|CHEMBL7447\|DTXSID10934100\|(S-(R,R))-3-Hydroxy-4-((8-(((3-beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)amino)-6-methylheptanoic acid\|(S-(R,R))-3-Hydroxy-4-((8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)amino)-6-methylheptanoic acid\|N'-(N-(3-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-4-amino-3-hydroxy-6-methylheptanoic acid\|HY-146338\|4-[(8-{[3,28-Dihydroxylup-20(29)-en-28-ylidene]amino}-1-hydroxyoctylidene)amino]-3-hydroxy-6-methylheptanoic acid\|Heptanoic acid, 3-hydroxy-4-((8-(((3-beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)amino)-6-methyl-, (S-(R,R))-\|Heptanoic acid, 3-hydroxy-4-((8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)amino)-6-methyl-, (S-(R,R))-\|Heptanoic acid, 3-hydroxy-4-[[8-[[(3.beta.)-3-hydroxy-28-oxolup-20(29)-en-28-yl]amino]-1-oxooctyl]amino]-6-methyl-, (3S,4S)-
IUPAC Name	(3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid
Molecular Weight	755.121
Molecular Formula	C46H78N2O6
Canonical SMILES	CC(C)CC(C(CC(=O)O)O)NC(=O)CCCCCCCNC(=O)C12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=C)C
InChI	InChI=1S/C46H78N2O6/c1-29(2)27-33(34(49)28-39(52)53)48-38(51)15-13-11-10-12-14-26-47-41(54)46-23-18-31(30(3)4)40(46)32-16-17-36-43(7)21-20-37(50)42(5,6)35(43)19-22-45(36,9)44(32,8)24-25-46/h29,31-37,40,49-50H,3,10-28H2,1-2,4-9H3,(H,47,54)(H,48,51)(H,52,53)/t31-,32+,33-,34-,35-,36+,37-,40+,43-,44+,45+,46-/m0/s1
InChIKey	SPZFCKVVHXRLAI-XOCWCZJOSA-N
Purity	≥98% (HPLC)
Solubility	In vitro: 10 mM in DMSO
Appearance	Solid powder
Storage	Store at -20°C
Complexity	1380
Exact Mass	754.58598821
Target	HIV
XLogP3-AA	10