Structural Complex
Chemical ID: A1JOL
IUPAC Name: (4~{R})-4-[(3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-6-[2-(1~{H}-imidazol-4-yl)ethylamino]-10,13-dimethyl-3,5-bis(oxidanyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1nc(CCN[C@@H]2C[C@H]3[C@@H]4CCCC4CC[C@@H]3C3CCCCC32)c[nH]1
InChI: InChI=1S/C22H35N3/c1-2-6-20-18(5-1)19-9-8-15-4-3-7-17(15)21(19)12-22(20)24-11-10-16-13-23-14-25-16/h13-15,17-22,24H,1-12H2,(H,23,25)/t15-,17+,18+,19+,20-,21-,22+/m0/s1
InChI Key: WRKYEWRCODCRED-NKFQRGCASA-N
Physiochemical Descriptor:
Formula: C29 H47 N3 O4
Molecular weight: 501.701
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 5
Rotatable Bonds: 13
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (4~{R})-4-[(3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-6-[2-(1~{H}-imidazol-4-yl)ethylamino]-10,13-dimethyl-3,5-bis(oxidanyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H47N3O4/c1-18(4-7-26(34)35)22-5-6-23-21-14-25(31-13-10-19-16-30-17-32-19)29(36)15-20(33)8-12-28(29,3)24(21)9-11-27(22,23)2/h16-18,20-25,31,33,36H,4-15H2,1-3H3,(H,30,32)(H,34,35)/t18-,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1
InChIKey InChI 1.06 USZWOQKHHMFOHA-NZSBQQPZSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](NCCc4c[nH]cn4)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C
SMILES CACTVS 3.385 C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3C[CH](NCCc4c[nH]cn4)[C]5(O)C[CH](O)CC[C]5(C)[CH]3CC[C]12C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)NCCc5c[nH]cn5)C
SMILES OpenEye OEToolkits 2.0.7 CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)NCCc5c[nH]cn5)C
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