(19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate

C57H66N6O11 — CID 163896732

About (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate

(19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate (PubChem CID 163896732) has the molecular formula C57H66N6O11 and a molecular weight of 1011.19 g/mol. Its IUPAC name is (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate
• PubChem CID: 163896732
• Molecular Formula: C57H66N6O11
• Molecular Weight: 1011.19 g/mol
• Exact Mass: 1010.48
• IUPAC Name: (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)CNC(=O)[C@]3(O)CC.CCc1c2c(nc3ccc(OC(=O)CC(C)C)cc13)-c1cc([C@@](O)(CC)C(=O)NC(C)C)c(COC(=O)C(C)(C)C)c(=O)n1C2
• InChI: InChI=1S/C35H45N3O7.C22H21N3O4/c1-10-22-23-15-21(45-29(39)14-19(3)4)12-13-27(23)37-30-24(22)17-38-28(30)16-26(35(43,11-2)32(41)36-20(5)6)25(31(38)40)18-44-33(42)34(7,8)9;1-3-12-13-7-11(26)5-6-17(13)24-19-15(12)10-25-18(19)8-16-14(20(25)27)9-23-21(28)22(16,29)4-2/h12-13,15-16,19-20,43H,10-11,14,17-18H2,1-9H3,(H,36,41);5-8,26,29H,3-4,9-10H2,1-2H3,(H,23,28)/t35-;22-/m00/s1
• InChIKey: QGHHRQHRIINLSK-WOPJMOBWSA-N
• XLogP: 7.07
• TPSA: 241.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.19
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate?

The IUPAC name of (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate (CID 163896732) is (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate.

What is the SMILES notation for (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate?

The canonical SMILES for (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)CNC(=O)[C@]3(O)CC.CCc1c2c(nc3ccc(OC(=O)CC(C)C)cc13)-c1cc([C@@](O)(CC)C(=O)NC(C)C)c(COC(=O)C(C)(C)C)c(=O)n1C2.

What is the InChIKey of (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate?

The InChIKey is QGHHRQHRIINLSK-WOPJMOBWSA-N. The full InChI is InChI=1S/C35H45N3O7.C22H21N3O4/c1-10-22-23-15-21(45-29(39)14-19(3)4)12-13-27(23)37-30-24(22)17-38-28(30)16-26(35(43,11-2)32(41)36-20(5)6)25(31(38)40)18-44-33(42)34(7,8)9;1-3-12-13-7-11(26)5-6-17(13)24-19-15(12)10-25-18(19)8-16-14(20(25)27)9-23-21(28)22(16,29)4-2/h12-13,15-16,19-20,43H,10-11,14,17-18H2,1-9H3,(H,36,41);5-8,26,29H,3-4,9-10H2,1-2H3,(H,23,28)/t35-;22-/m00/s1.

What are the key properties of (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate?

(19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate has a molecular weight of 1011.19 g/mol, XLogP of 7.07, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-10,19-diethyl-7,19-dihydroxy-3,13,17-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;[8-(2,2-dimethylpropanoyloxymethyl)-12-ethyl-7-[(2S)-2-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 3-methylbutanoate is sourced from PubChem (CID 163896732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).