[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane

C41H51ClN4O9 — CID 159851576

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane (PubChem CID 159851576) has the molecular formula C41H51ClN4O9 and a molecular weight of 779.33 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane
• PubChem CID: 159851576
• Molecular Formula: C41H51ClN4O9
• Molecular Weight: 779.33 g/mol
• Exact Mass: 778.33
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane
• SMILES: CC.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc(N)c3ncccc13)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C39H45ClN4O9.C2H6/c1-21-9-7-11-30(50-6)39(48)19-29(51-33(46)20-39)22(2)36-38(3,53-36)31(18-32(45)44(4)27-16-23(15-21)17-28(49-5)34(27)40)52-37(47)43-26-13-12-25(41)35-24(26)10-8-14-42-35;1-2/h7-14,16-17,22,29-31,36,48H,15,18-20,41H2,1-6H3,(H,43,47);1-2H3/b11-7+,21-9+;/t22-,29+,30-,31+,36+,38+,39-;/m1./s1
• InChIKey: NPZTVZRQWKUVBP-YLSQYVBGSA-N
• XLogP: 6.78
• TPSA: 175.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.33
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane (CID 159851576) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane is CC.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc(N)c3ncccc13)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane?

The InChIKey is NPZTVZRQWKUVBP-YLSQYVBGSA-N. The full InChI is InChI=1S/C39H45ClN4O9.C2H6/c1-21-9-7-11-30(50-6)39(48)19-29(51-33(46)20-39)22(2)36-38(3,53-36)31(18-32(45)44(4)27-16-23(15-21)17-28(49-5)34(27)40)52-37(47)43-26-13-12-25(41)35-24(26)10-8-14-42-35;1-2/h7-14,16-17,22,29-31,36,48H,15,18-20,41H2,1-6H3,(H,43,47);1-2H3/b11-7+,21-9+;/t22-,29+,30-,31+,36+,38+,39-;/m1./s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane?

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane has a molecular weight of 779.33 g/mol, XLogP of 6.78, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(8-aminoquinolin-5-yl)carbamate;ethane is sourced from PubChem (CID 159851576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).