(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C134H158N14O18 — CID 167629585

IUPAC(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCC.CC.CC.CC.CCC1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(CN4CCN(C)CC4)c(C)ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(C)c(O)ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(C)ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(COC(C)(C)C)c(C)ccc3nc2-1
InChIInChI=1S/C28H32N4O3.C27H30N2O4.C25H27N3O3.C24H25N3O4.C22H20N2O4.4C2H6/c1-4-28(35)22-14-24-26-18(15-32(24)27(34)19(22)6-8-25(28)33)13-20-21(17(2)5-7-23(20)29-26)16-31-11-9-30(3)10-12-31;1-6-27(32)20-12-22-24-16(13-29(22)25(31)17(20)8-10-23(27)30)11-18-19(14-33-26(3,4)5)15(2)7-9-21(18)28-24;1-5-25(31)19-11-21-23-15(12-28(21)24(30)16(19)7-9-22(25)29)10-17-18(13-27(3)4)14(2)6-8-20(17)26-23;1-4-24(31)17-10-19-22-13(11-27(19)23(30)14(17)5-8-21(24)29)9-15-16(12-26(2)3)20(28)7-6-18(15)25-22;1-3-22(28)15-9-17-20-12(8-14-11(2)18(25)6-5-16(14)23-20)10-24(17)21(27)13(15)4-7-19(22)26;4*1-2/h5,7,13-14,35H,4,6,8-12,15-16H2,1-3H3;7,9,11-12,32H,6,8,10,13-14H2,1-5H3;6,8,10-11,31H,5,7,9,12-13H2,1-4H3;6-7,9-10,28,31H,4-5,8,11-12H2,1-3H3;5-6,8-9,25,28H,3-4,7,10H2,1-2H3;4*1-2H3/t;27-;25-;24-;22-;;;;/m.0000..../s1
InChIKeyNPFGAJNWYLWJDN-NFRQDEFHSA-N
MW2252.82 g/mol
LogP18.63
Rot. Bonds13

About (19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 167629585) has the molecular formula C134H158N14O18 and a molecular weight of 2252.82 g/mol. Its IUPAC name is (19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
PubChem CID167629585
Molecular FormulaC134H158N14O18
Molecular Weight2252.82 g/mol
Exact Mass2251.19
IUPAC Name(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCC.CC.CC.CC.CCC1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(CN4CCN(C)CC4)c(C)ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(C)c(O)ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(C)ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(COC(C)(C)C)c(C)ccc3nc2-1
InChIInChI=1S/C28H32N4O3.C27H30N2O4.C25H27N3O3.C24H25N3O4.C22H20N2O4.4C2H6/c1-4-28(35)22-14-24-26-18(15-32(24)27(34)19(22)6-8-25(28)33)13-20-21(17(2)5-7-23(20)29-26)16-31-11-9-30(3)10-12-31;1-6-27(32)20-12-22-24-16(13-29(22)25(31)17(20)8-10-23(27)30)11-18-19(14-33-26(3,4)5)15(2)7-9-21(18)28-24;1-5-25(31)19-11-21-23-15(12-28(21)24(30)16(19)7-9-22(25)29)10-17-18(13-27(3)4)14(2)6-8-20(17)26-23;1-4-24(31)17-10-19-22-13(11-27(19)23(30)14(17)5-8-21(24)29)9-15-16(12-26(2)3)20(28)7-6-18(15)25-22;1-3-22(28)15-9-17-20-12(8-14-11(2)18(25)6-5-16(14)23-20)10-24(17)21(27)13(15)4-7-19(22)26;4*1-2/h5,7,13-14,35H,4,6,8-12,15-16H2,1-3H3;7,9,11-12,32H,6,8,10,13-14H2,1-5H3;6,8,10-11,31H,5,7,9,12-13H2,1-4H3;6-7,9-10,28,31H,4-5,8,11-12H2,1-3H3;5-6,8-9,25,28H,3-4,7,10H2,1-2H3;4*1-2H3/t;27-;25-;24-;22-;;;;/m.0000..../s1
InChIKeyNPFGAJNWYLWJDN-NFRQDEFHSA-N
XLogP18.63
TPSA423.60 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds13
Heavy Atoms166
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002252.82
LogP ≤ 518.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 167629585) is (19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CC.CC.CC.CC.CCC1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(CN4CCN(C)CC4)c(C)ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(C)c(O)ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(C)ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(COC(C)(C)C)c(C)ccc3nc2-1.
What is the InChIKey of (19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The InChIKey is NPFGAJNWYLWJDN-NFRQDEFHSA-N. The full InChI is InChI=1S/C28H32N4O3.C27H30N2O4.C25H27N3O3.C24H25N3O4.C22H20N2O4.4C2H6/c1-4-28(35)22-14-24-26-18(15-32(24)27(34)19(22)6-8-25(28)33)13-20-21(17(2)5-7-23(20)29-26)16-31-11-9-30(3)10-12-31;1-6-27(32)20-12-22-24-16(13-29(22)25(31)17(20)8-10-23(27)30)11-18-19(14-33-26(3,4)5)15(2)7-9-21(18)28-24;1-5-25(31)19-11-21-23-15(12-28(21)24(30)16(19)7-9-22(25)29)10-17-18(13-27(3)4)14(2)6-8-20(17)26-23;1-4-24(31)17-10-19-22-13(11-27(19)23(30)14(17)5-8-21(24)29)9-15-16(12-26(2)3)20(28)7-6-18(15)25-22;1-3-22(28)15-9-17-20-12(8-14-11(2)18(25)6-5-16(14)23-20)10-24(17)21(27)13(15)4-7-19(22)26;4*1-2/h5,7,13-14,35H,4,6,8-12,15-16H2,1-3H3;7,9,11-12,32H,6,8,10,13-14H2,1-5H3;6,8,10-11,31H,5,7,9,12-13H2,1-4H3;6-7,9-10,28,31H,4-5,8,11-12H2,1-3H3;5-6,8-9,25,28H,3-4,7,10H2,1-2H3;4*1-2H3/t;27-;25-;24-;22-;;;;/m.0000..../s1.
What are the key properties of (19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 2252.82 g/mol, XLogP of 18.63, 13 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-3,13-diazapentacyclo[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)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane;(19S)-19-ethyl-7,19-dihydroxy-8-methyl-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;19-ethyl-19-hydroxy-7-methyl-8-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[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-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 167629585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).