(19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione

C104H94N16O20 — CID 158825430

IUPAC(19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(=O)[nH]ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(N(C)C)nccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(OC)nccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3cc(OC)ncc3nc2-1.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3nc(OC)ccc3nc2-1
InChIInChI=1S/C22H22N4O3.2C21H19N3O4.C20H17N3O5.C20H17N3O4/c1-4-22(29)15-10-17-19-12(11-26(17)21(28)13(15)5-6-18(22)27)9-14-16(24-19)7-8-23-20(14)25(2)3;1-3-21(27)14-8-16-19-12(6-11-7-18(28-2)22-9-15(11)23-19)10-24(16)20(26)13(14)4-5-17(21)25;1-3-21(27)14-9-16-18-11(8-13-15(23-18)6-7-22-19(13)28-2)10-24(16)20(26)12(14)4-5-17(21)25;1-3-20(26)12-7-15-17-10(6-14-13(22-17)4-5-16(21-14)27-2)8-23(15)18(24)11(12)9-28-19(20)25;1-2-20(27)13-8-15-17-10(7-12-14(22-17)5-6-21-18(12)25)9-23(15)19(26)11(13)3-4-16(20)24/h7-10,29H,4-6,11H2,1-3H3;2*6-9,27H,3-5,10H2,1-2H3;4-7,26H,3,8-9H2,1-2H3;5-8,27H,2-4,9H2,1H3,(H,21,25)/t22-;2*21-;2*20-/m00000/s1
InChIKeyIWJXQVPUQBZEDJ-SFSVRBPZSA-N
MW1887.99 g/mol
LogP8.59
Rot. Bonds9

About (19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione

(19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione (PubChem CID 158825430) has the molecular formula C104H94N16O20 and a molecular weight of 1887.99 g/mol. Its IUPAC name is (19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione.

Molecular Properties

Compound Name(19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione
PubChem CID158825430
Molecular FormulaC104H94N16O20
Molecular Weight1887.99 g/mol
Exact Mass1886.68
IUPAC Name(19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione
SMILESCC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(=O)[nH]ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(N(C)C)nccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(OC)nccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3cc(OC)ncc3nc2-1.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3nc(OC)ccc3nc2-1
InChIInChI=1S/C22H22N4O3.2C21H19N3O4.C20H17N3O5.C20H17N3O4/c1-4-22(29)15-10-17-19-12(11-26(17)21(28)13(15)5-6-18(22)27)9-14-16(24-19)7-8-23-20(14)25(2)3;1-3-21(27)14-8-16-19-12(6-11-7-18(28-2)22-9-15(11)23-19)10-24(16)20(26)13(14)4-5-17(21)25;1-3-21(27)14-9-16-18-11(8-13-15(23-18)6-7-22-19(13)28-2)10-24(16)20(26)12(14)4-5-17(21)25;1-3-20(26)12-7-15-17-10(6-14-13(22-17)4-5-16(21-14)27-2)8-23(15)18(24)11(12)9-28-19(20)25;1-2-20(27)13-8-15-17-10(7-12-14(22-17)5-6-21-18(12)25)9-23(15)19(26)11(13)3-4-16(20)24/h7-10,29H,4-6,11H2,1-3H3;2*6-9,27H,3-5,10H2,1-2H3;4-7,26H,3,8-9H2,1-2H3;5-8,27H,2-4,9H2,1H3,(H,21,25)/t22-;2*21-;2*20-/m00000/s1
InChIKeyIWJXQVPUQBZEDJ-SFSVRBPZSA-N
XLogP8.59
TPSA485.53 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds9
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001887.99
LogP ≤ 58.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Analyze (19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione with MolForge

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Related Compounds

Propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate
CID 157380658
(19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione;methane
CID 159795657
Methane;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidine-5-carboxylate;propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]methyl]-4-(1-methylpyrrolo[3,2-c]pyridin-3-yl)pyrimidine-5-carboxylate
CID 160751299
2-aminopyridine-3-carbaldehyde;methanol;3-(6-methoxy-3-pyridinyl)-6-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoic acid;methyl 3-(6-methoxy-3-pyridinyl)-6-[(3R)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate;methyl 3-(6-methoxy-3-pyridinyl)-6-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]-2-oxopyrrolidin-1-yl]hexanoate;methyl 3-(6-methoxy-3-pyridinyl)-6-[(3R)-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]hexanoate;methyl 3-(6-methoxy-3-pyridinyl)-6-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]hexanoate
CID 162073481

Frequently Asked Questions

What is the IUPAC name of (19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione?
The IUPAC name of (19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione (CID 158825430) is (19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione.
What is the SMILES notation for (19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione?
The canonical SMILES for (19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione is CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(=O)[nH]ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(N(C)C)nccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(OC)nccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3cc(OC)ncc3nc2-1.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3nc(OC)ccc3nc2-1.
What is the InChIKey of (19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione?
The InChIKey is IWJXQVPUQBZEDJ-SFSVRBPZSA-N. The full InChI is InChI=1S/C22H22N4O3.2C21H19N3O4.C20H17N3O5.C20H17N3O4/c1-4-22(29)15-10-17-19-12(11-26(17)21(28)13(15)5-6-18(22)27)9-14-16(24-19)7-8-23-20(14)25(2)3;1-3-21(27)14-8-16-19-12(6-11-7-18(28-2)22-9-15(11)23-19)10-24(16)20(26)13(14)4-5-17(21)25;1-3-21(27)14-9-16-18-11(8-13-15(23-18)6-7-22-19(13)28-2)10-24(16)20(26)12(14)4-5-17(21)25;1-3-20(26)12-7-15-17-10(6-14-13(22-17)4-5-16(21-14)27-2)8-23(15)18(24)11(12)9-28-19(20)25;1-2-20(27)13-8-15-17-10(7-12-14(22-17)5-6-21-18(12)25)9-23(15)19(26)11(13)3-4-16(20)24/h7-10,29H,4-6,11H2,1-3H3;2*6-9,27H,3-5,10H2,1-2H3;4-7,26H,3,8-9H2,1-2H3;5-8,27H,2-4,9H2,1H3,(H,21,25)/t22-;2*21-;2*20-/m00000/s1.
What are the key properties of (19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione?
(19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione has a molecular weight of 1887.99 g/mol, XLogP of 8.59, 9 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-8-(dimethylamino)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,8,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-7-methoxy-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-8-methoxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-19-ethyl-19-hydroxy-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione is sourced from PubChem (CID 158825430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).