2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

C173H245N21O26 — CID 158039443

IUPAC2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESCCCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CCNCCOCOCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.CCn1c2c(c3cc(O)ccc31)CCN1CC3CC(CCOCOCCNC)C1C2(C(N)=O)C3.COCCC1CC2CC3c4[nH]c5ccc(OC(=O)CCCN(C)C)cc5c4CCN(C2)C13.COCCC1CC2CC3c4c(c5cc(O)ccc5n4C(=O)OCCN(C)C)CCN(C2)C13.COCCOCOCCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.COCCOCOCCC1CC2CC3c4c(c5cc(O)ccc5n4C(=O)OCCN(C)C)CCN(C2)C13
InChIInChI=1S/C28H41N3O6.C26H38N4O4.C26H37N3O3.C25H36N4O4.C25H35N3O4.C23H32N2O4.C20H26N2O/c1-29(2)9-11-37-28(33)31-25-5-4-21(32)16-23(25)22-6-8-30-17-19-14-20(26(30)24(15-19)27(22)31)7-10-35-18-36-13-12-34-3;1-3-30-22-5-4-19(31)13-21(22)20-6-9-29-15-17-12-18(7-10-33-16-34-11-8-28-2)23(29)26(14-17,24(20)30)25(27)32;1-28(2)10-4-5-24(30)32-19-6-7-23-21(15-19)20-8-11-29-16-17-13-18(9-12-31-3)26(29)22(14-17)25(20)27-23;1-2-27-7-10-33-15-32-9-6-17-11-16-13-25(24(26)31)22-19(5-8-29(14-16)23(17)25)20-12-18(30)3-4-21(20)28-22;1-26(2)9-11-32-25(30)28-22-5-4-18(29)14-20(22)19-6-8-27-15-16-12-17(7-10-31-3)23(27)21(13-16)24(19)28;1-27-8-9-29-14-28-7-5-16-10-15-11-20-22-18(4-6-25(13-15)23(16)20)19-12-17(26)2-3-21(19)24-22;1-2-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23)4-5-18(16)21-19/h4-5,16,19-20,24,26,32H,6-15,17-18H2,1-3H3;4-5,13,17-18,23,28,31H,3,6-12,14-16H2,1-2H3,(H2,27,32);6-7,15,17-18,22,26-27H,4-5,8-14,16H2,1-3H3;3-4,12,16-17,23,27-28,30H,2,5-11,13-15H2,1H3,(H2,26,31);4-5,14,16-17,21,23,29H,6-13,15H2,1-3H3;2-3,12,15-16,20,23-24,26H,4-11,13-14H2,1H3;4-5,10,12-13,17,20-21,23H,2-3,6-9,11H2,1H3
InChIKeyFIEAYJDYEROFLD-UHFFFAOYSA-N
MW3034.98 g/mol
LogP21.44
Rot. Bonds55

About 2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol (PubChem CID 158039443) has the molecular formula C173H245N21O26 and a molecular weight of 3034.98 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
PubChem CID158039443
Molecular FormulaC173H245N21O26
Molecular Weight3034.98 g/mol
Exact Mass3032.85
IUPAC Name2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESCCCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CCNCCOCOCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.CCn1c2c(c3cc(O)ccc31)CCN1CC3CC(CCOCOCCNC)C1C2(C(N)=O)C3.COCCC1CC2CC3c4[nH]c5ccc(OC(=O)CCCN(C)C)cc5c4CCN(C2)C13.COCCC1CC2CC3c4c(c5cc(O)ccc5n4C(=O)OCCN(C)C)CCN(C2)C13.COCCOCOCCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.COCCOCOCCC1CC2CC3c4c(c5cc(O)ccc5n4C(=O)OCCN(C)C)CCN(C2)C13
InChIInChI=1S/C28H41N3O6.C26H38N4O4.C26H37N3O3.C25H36N4O4.C25H35N3O4.C23H32N2O4.C20H26N2O/c1-29(2)9-11-37-28(33)31-25-5-4-21(32)16-23(25)22-6-8-30-17-19-14-20(26(30)24(15-19)27(22)31)7-10-35-18-36-13-12-34-3;1-3-30-22-5-4-19(31)13-21(22)20-6-9-29-15-17-12-18(7-10-33-16-34-11-8-28-2)23(29)26(14-17,24(20)30)25(27)32;1-28(2)10-4-5-24(30)32-19-6-7-23-21(15-19)20-8-11-29-16-17-13-18(9-12-31-3)26(29)22(14-17)25(20)27-23;1-2-27-7-10-33-15-32-9-6-17-11-16-13-25(24(26)31)22-19(5-8-29(14-16)23(17)25)20-12-18(30)3-4-21(20)28-22;1-26(2)9-11-32-25(30)28-22-5-4-18(29)14-20(22)19-6-8-27-15-16-12-17(7-10-31-3)23(27)21(13-16)24(19)28;1-27-8-9-29-14-28-7-5-16-10-15-11-20-22-18(4-6-25(13-15)23(16)20)19-12-17(26)2-3-21(19)24-22;1-2-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23)4-5-18(16)21-19/h4-5,16,19-20,24,26,32H,6-15,17-18H2,1-3H3;4-5,13,17-18,23,28,31H,3,6-12,14-16H2,1-2H3,(H2,27,32);6-7,15,17-18,22,26-27H,4-5,8-14,16H2,1-3H3;3-4,12,16-17,23,27-28,30H,2,5-11,13-15H2,1H3,(H2,26,31);4-5,14,16-17,21,23,29H,6-13,15H2,1-3H3;2-3,12,15-16,20,23-24,26H,4-11,13-14H2,1H3;4-5,10,12-13,17,20-21,23H,2-3,6-9,11H2,1H3
InChIKeyFIEAYJDYEROFLD-UHFFFAOYSA-N
XLogP21.44
TPSA531.63 Ų
H-Bond Donors14
H-Bond Acceptors41
Rotatable Bonds55
Heavy Atoms220
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003034.98
LogP ≤ 521.44
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The IUPAC name of 2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol (CID 158039443) is 2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol.
What is the SMILES notation for 2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The canonical SMILES for 2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol is CCCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CCNCCOCOCCC1CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(N)=O)(C2)C13.CCn1c2c(c3cc(O)ccc31)CCN1CC3CC(CCOCOCCNC)C1C2(C(N)=O)C3.COCCC1CC2CC3c4[nH]c5ccc(OC(=O)CCCN(C)C)cc5c4CCN(C2)C13.COCCC1CC2CC3c4c(c5cc(O)ccc5n4C(=O)OCCN(C)C)CCN(C2)C13.COCCOCOCCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.COCCOCOCCC1CC2CC3c4c(c5cc(O)ccc5n4C(=O)OCCN(C)C)CCN(C2)C13.
What is the InChIKey of 2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The InChIKey is FIEAYJDYEROFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6.C26H38N4O4.C26H37N3O3.C25H36N4O4.C25H35N3O4.C23H32N2O4.C20H26N2O/c1-29(2)9-11-37-28(33)31-25-5-4-21(32)16-23(25)22-6-8-30-17-19-14-20(26(30)24(15-19)27(22)31)7-10-35-18-36-13-12-34-3;1-3-30-22-5-4-19(31)13-21(22)20-6-9-29-15-17-12-18(7-10-33-16-34-11-8-28-2)23(29)26(14-17,24(20)30)25(27)32;1-28(2)10-4-5-24(30)32-19-6-7-23-21(15-19)20-8-11-29-16-17-13-18(9-12-31-3)26(29)22(14-17)25(20)27-23;1-2-27-7-10-33-15-32-9-6-17-11-16-13-25(24(26)31)22-19(5-8-29(14-16)23(17)25)20-12-18(30)3-4-21(20)28-22;1-26(2)9-11-32-25(30)28-22-5-4-18(29)14-20(22)19-6-8-27-15-16-12-17(7-10-31-3)23(27)21(13-16)24(19)28;1-27-8-9-29-14-28-7-5-16-10-15-11-20-22-18(4-6-25(13-15)23(16)20)19-12-17(26)2-3-21(19)24-22;1-2-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23)4-5-18(16)21-19/h4-5,16,19-20,24,26,32H,6-15,17-18H2,1-3H3;4-5,13,17-18,23,28,31H,3,6-12,14-16H2,1-2H3,(H2,27,32);6-7,15,17-18,22,26-27H,4-5,8-14,16H2,1-3H3;3-4,12,16-17,23,27-28,30H,2,5-11,13-15H2,1H3,(H2,26,31);4-5,14,16-17,21,23,29H,6-13,15H2,1-3H3;2-3,12,15-16,20,23-24,26H,4-11,13-14H2,1H3;4-5,10,12-13,17,20-21,23H,2-3,6-9,11H2,1H3.
What are the key properties of 2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol has a molecular weight of 3034.98 g/mol, XLogP of 21.44, 55 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 7-hydroxy-17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;2-(dimethylamino)ethyl 7-hydroxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;17-[2-[2-(ethylamino)ethoxymethoxy]ethyl]-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;3-ethyl-7-hydroxy-17-[2-[2-(methylamino)ethoxymethoxy]ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxamide;17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] 4-(dimethylamino)butanoate;17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol is sourced from PubChem (CID 158039443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).