Structural Complex
Chemical ID: A1DJO
IUPAC Name: (1M,9S,13S,16S,19S,21R,25S,32M)-10-acetyl-33-ethyl-32-{2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-15,29,29-trimethyl-16-(propan-2-yl)-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(-c5cncc(N6CCNCC6)c5)c(c4c2)CCCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C3)N1
InChI: InChI=1S/C42H49N9O6/c52-38-23-46-40(53)32-7-8-45-37(32)24-57-30-16-25-15-27(19-30)26-5-6-34-33(20-26)31(39(48-34)28-18-29(22-44-21-28)50-12-9-43-10-13-50)3-2-14-56-42(55)35-4-1-11-51(49-35)41(54)36(17-25)47-38/h5-6,15-16,18-22,32,35-37,43,45,48-49H,1-4,7-14,17,23-24H2,(H,46,53)(H,47,52)/t32-,35-,36-,37+/m0/s1
InChI Key: WEZNIEMOSMTIKF-GSCZYVDISA-N
Physiochemical Descriptor:
Formula: C56 H75 N9 O8
Molecular weight: 1002.250
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 73
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1M,9S,13S,16S,19S,21R,25S,32M)-10-acetyl-33-ethyl-32-{2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-15,29,29-trimethyl-16-(propan-2-yl)-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})-10-ethanoyl-33-ethyl-32-[2-[(1~{S})-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl]-15,29,29-trimethyl-16-propan-2-yl-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(41),3,5,31,34(38),35-heptaene-14,17,20,26-tetrone
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CN1CCN(CC1)c1cc(c2n(CC)c3ccc4cc3c2CC(C)(C)COC(=O)C2CCCN(N2)C(=O)C2Cc3cc4cc(c3)OCC3C(CCN3C(C)=O)C(=O)N(C)C(C(C)C)C(=O)N2)c(nc1)C(C)OC
InChI InChI 1.06 InChI=1S/C56H75N9O8/c1-11-63-47-15-14-37-27-42(47)44(51(63)43-28-39(30-57-49(43)34(4)71-10)62-21-19-60(8)20-22-62)29-56(6,7)32-73-55(70)45-13-12-17-65(59-45)54(69)46-25-36-23-38(37)26-40(24-36)72-31-48-41(16-18-64(48)35(5)66)53(68)61(9)50(33(2)3)52(67)58-46/h14-15,23-24,26-28,30,33-34,41,45-46,48,50,59H,11-13,16-22,25,29,31-32H2,1-10H3,(H,58,67)/t34-,41-,45-,46-,48+,50-/m0/s1
InChIKey InChI 1.06 ADFQZOKDZHZTJH-CNHJOIONSA-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(C)=O)C(=O)N(C)[C@@H](C(C)C)C(=O)N5)cc3c6)c1c8cc(cnc8[C@H](C)OC)N9CCN(C)CC9
SMILES CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH]5Cc6cc(OC[CH]7[CH](CCN7C(C)=O)C(=O)N(C)[CH](C(C)C)C(=O)N5)cc3c6)c1c8cc(cnc8[CH](C)OC)N9CCN(C)CC9
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCn1c2ccc-3cc2c(c1c4cc(cnc4[C@H](C)OC)N5CCN(CC5)C)CC(COC(=O)[C@@H]6CCCN(N6)C(=O)[C@@H]7Cc8cc3cc(c8)OC[C@@H]9[C@H](CCN9C(=O)C)C(=O)N([C@H](C(=O)N7)C(C)C)C)(C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCn1c2ccc-3cc2c(c1c4cc(cnc4C(C)OC)N5CCN(CC5)C)CC(COC(=O)C6CCCN(N6)C(=O)C7Cc8cc3cc(c8)OCC9C(CCN9C(=O)C)C(=O)N(C(C(=O)N7)C(C)C)C)(C)C
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