Structural Complex
Chemical ID: A1ESV
IUPAC Name: methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{S},6~{a}~{R},13~{S},14~{a}~{S},14~{b}~{R})-13-bromanyl-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]propanoate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C=CC2=CC=C3C(CCC4C3CCC3CCCC[C@H]34)C2=C1
InChI: InChI=1S/C22H26O/c23-16-8-5-15-7-10-20-19-9-6-14-3-1-2-4-17(14)18(19)11-12-21(20)22(15)13-16/h5,7-8,10,13-14,17-19,21H,1-4,6,9,11-12H2/t14-,17-,18+,19+,21-/m1/s1
InChI Key: GFKCRAKRJYKZKR-YAJUCGGBSA-N
Physiochemical Descriptor:
Formula: C33 H45 Br N2 O5
Molecular weight: 629.625
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 12
Heavy Atoms: 41
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{S},6~{a}~{R},13~{S},14~{a}~{S},14~{b}~{R})-13-bromanyl-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]propanoate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C33H45BrN2O5/c1-18-20-9-10-23-31(5)14-12-29(3)11-13-30(4,36-28(40)35-19(2)27(39)41-8)16-24(29)32(31,6)17-25(34)33(23,7)21(20)15-22(37)26(18)38/h9-10,15,19,24-25,38H,11-14,16-17H2,1-8H3,(H2,35,36,40)/t19-,24+,25-,29+,30+,31+,32-,33-/m0/s1
InChIKey InChI 1.06 NQAXHYUAEJTVCP-UUPJVYHUSA-N
SMILES_CANONICAL CACTVS 3.385 COC(=O)[C@H](C)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)[C@@H](Br)C[C@@]3(C)[C@@H]2C1)C
SMILES CACTVS 3.385 COC(=O)[CH](C)NC(=O)N[C]1(C)CC[C]2(C)CC[C]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C]4(C)[CH](Br)C[C]3(C)[CH]2C1)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1=C(C(=O)C=C2C1=CC=C3[C@]2([C@H](C[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)NC(=O)N[C@@H](C)C(=O)OC)C)C)C)Br)C)O
SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(=O)C=C2C1=CC=C3C2(C(CC4(C3(CCC5(C4CC(CC5)(C)NC(=O)NC(C)C(=O)OC)C)C)C)Br)C)O
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