Structural Complex
Chemical ID: A1CSZ
IUPAC Name: (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl [(8R)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1/C=C\C=C\CCCCC[C@H](OC(=O)Nc2cnn3cccnc23)CC/C=C/OC2Oc3ccc4c(c3C2=O)C2=NC3(CCNCC3)NC2=C(N1)C4=O
InChI: InChI=1S/C39H40N8O7/c48-28-13-7-5-3-1-2-4-6-11-24(53-38(51)43-26-23-42-47-21-10-18-41-36(26)47)12-8-9-22-52-37-35(50)30-27(54-37)15-14-25-29(30)31-32(33(44-28)34(25)49)46-39(45-31)16-19-40-20-17-39/h3,5,7,9-10,13-15,18,21-24,37,40,46H,1-2,4,6,8,11-12,16-17,19-20H2,(H,43,51)(H,44,48)/b5-3+,13-7-,22-9+/t24-,37-/m0/s1
InChI Key: LDLNTGFXPMHLBK-XUJXJFJYSA-N
Physiochemical Descriptor:
Formula: C53 H68 N8 O11
Molecular weight: 993.154
Hydrogen Bond Acceptor: 17
Hydrogen Bond Donor: 6
Rotatable Bonds: 20
Heavy Atoms: 72
Systematic name
Program Version Descriptor
ACDLabs 14.52 (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl [(8R)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]carbamate
OpenEye OEToolkits 3.1.0.0 [(7~{S},9~{E},11~{S},12~{R},13~{S},14~{R},15~{R},16~{R},17~{S},18~{S},19~{E},21~{Z})-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-2,15,17-tris(oxidanyl)-6,23,32-tris(oxidanylidene)spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriaconta-1,3,5(31),9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ~{N}-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cc1cn2ncc(NC(=O)OC3C(C)C(OC)C=COC4(C)Oc5c(C)c(O)c6C(=O)C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C3C)=C3NC7(CCN(CC(C)C)CC7)N=C3c6c5C4=O)c2nc1C
InChI InChI 1.06 InChI=1S/C53H68N8O11/c1-25(2)23-60-19-17-53(18-20-60)58-39-36-37-44(64)32(9)47-38(36)48(66)52(11,72-47)70-21-16-35(69-12)29(6)46(71-51(68)56-34-22-54-61-24-28(5)33(10)55-49(34)61)31(8)43(63)30(7)42(62)26(3)14-13-15-27(4)50(67)57-41(45(37)65)40(39)59-53/h13-16,21-22,24-26,29-31,35,42-43,46,59,62-64H,17-20,23H2,1-12H3,(H,56,68)(H,57,67)/b14-13+,21-16+,27-15-/t26-,29+,30+,31+,35-,42-,43+,46+,52-/m0/s1
InChIKey InChI 1.06 SVWYLSOBVGKRKQ-FZPJKWGGSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC6)CC(C)C)N=C5c4c3C2=O)NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)Nc7cnn8cc(C)c(C)nc78)[C@@H]1C)C
SMILES CACTVS 3.385 CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC6)CC(C)C)N=C5c4c3C2=O)NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(=O)Nc7cnn8cc(C)c(C)nc78)[CH]1C)C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cn2c(c(cn2)NC(=O)O[C@@H]3[C@@H]([C@H](/C=C/O[C@@]4(C(=O)c5c6c(c(c(c5O4)C)O)C(=O)C(=C7C6=NC8(N7)CCN(CC8)CC(C)C)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]3C)O)C)O)C)/C)C)OC)C)nc1C
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cn2c(c(cn2)NC(=O)OC3C(C(C=COC4(C(=O)c5c6c(c(c(c5O4)C)O)C(=O)C(=C7C6=NC8(N7)CCN(CC8)CC(C)C)NC(=O)C(=CC=CC(C(C(C(C3C)O)C)O)C)C)C)OC)C)nc1C
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