Structural Complex
Chemical ID: A1DJN
IUPAC Name: (1M,9S,13S,16S,19S,21S,25S,32M)-33-ethyl-32-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-15,29,29-trimethyl-16-(propan-2-yl)-10-(prop-2-enoyl)-7,27-dioxa-10,15,18,21,33,39-hexaazaheptacyclo[29.5.2.1~2,6~.1~4,19~.1~21,25~.0~9,13~.0~34,38~]hentetraconta-1(36),2(41),3,5,31,34,37-heptaene-14,17,20,26-tetrone (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CNC(=O)[C@H]2CCN[C@@H]2COc2cc3cc(c2)-c2ccc4[nH]c(-c5cccnc5)c(c4c2)CCCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C3)N1
InChI: InChI=1S/C38H41N7O6/c46-34-20-41-36(47)28-9-11-40-33(28)21-51-26-15-22-14-25(17-26)23-7-8-30-29(18-23)27(35(43-30)24-4-1-10-39-19-24)5-3-13-50-38(49)31-6-2-12-45(44-31)37(48)32(16-22)42-34/h1,4,7-8,10,14-15,17-19,28,31-33,40,43-44H,2-3,5-6,9,11-13,16,20-21H2,(H,41,47)(H,42,46)/t28-,31-,32-,33+/m0/s1
InChI Key: LTZVGPQWKKRZGN-OOUBJREFSA-N
Physiochemical Descriptor:
Formula: C52 H65 N7 O8
Molecular weight: 916.115
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 67
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1M,9S,13S,16S,19S,21S,25S,32M)-33-ethyl-32-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-15,29,29-trimethyl-16-(propan-2-yl)-10-(prop-2-enoyl)-7,27-dioxa-10,15,18,21,33,39-hexaazaheptacyclo[29.5.2.1~2,6~.1~4,19~.1~21,25~.0~9,13~.0~34,38~]hentetraconta-1(36),2(41),3,5,31,34,37-heptaene-14,17,20,26-tetrone (non-preferred name)
OpenEye OEToolkits 3.1.0.0 (9~{S},13~{S},16~{S},19~{S},25~{S})-33-ethyl-32-[2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-15,29,29-trimethyl-16-propan-2-yl-10-prop-2-enoyl-7,27-dioxa-10,15,18,21,33,39-hexazaheptacyclo[29.5.2.1^{2,6}.1^{4,19}.1^{21,25}.0^{9,13}.0^{34,38}]hentetraconta-1(37),2,4,6(41),31,34(38),35-heptaene-14,17,20,26-tetrone
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(OC)c1ncccc1c1n(CC)c2ccc3cc2c1CC(C)(C)COC(=O)C1CCCN(N1)C(=O)C1Cc2cc3cc(c2)OCC2C(CCN2C(=O)C=C)C(=O)N(C)C(C(C)C)C(=O)N1
InChI InChI 1.06 InChI=1S/C52H65N7O8/c1-10-44(60)58-21-18-36-43(58)28-66-35-23-32-22-34(25-35)33-16-17-42-38(26-33)39(47(57(42)11-2)37-14-12-19-53-45(37)31(5)65-9)27-52(6,7)29-67-51(64)40-15-13-20-59(55-40)50(63)41(24-32)54-48(61)46(30(3)4)56(8)49(36)62/h10,12,14,16-17,19,22-23,25-26,30-31,36,40-41,43,46,55H,1,11,13,15,18,20-21,24,27-29H2,2-9H3,(H,54,61)/t31-,36-,40-,41-,43+,46-/m0/s1
InChIKey InChI 1.06 RHBVNKQBHMLJEW-LQBQNVGXSA-N
SMILES_CANONICAL CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@@H]5Cc6cc(OC[C@@H]7[C@H](CCN7C(=O)C=C)C(=O)N(C)[C@@H](C(C)C)C(=O)N5)cc3c6)c1c8cccnc8[C@H](C)OC
SMILES CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH]5Cc6cc(OC[CH]7[CH](CCN7C(=O)C=C)C(=O)N(C)[CH](C(C)C)C(=O)N5)cc3c6)c1c8cccnc8[CH](C)OC
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@@H]6Cc7cc3cc(c7)OC[C@@H]8[C@H](CCN8C(=O)C=C)C(=O)N([C@H](C(=O)N6)C(C)C)C)(C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C6Cc7cc3cc(c7)OCC8C(CCN8C(=O)C=C)C(=O)N(C(C(=O)N6)C(C)C)C)(C)C
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