[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane

C41H49ClN4O10 — CID 161359504

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane (PubChem CID 161359504) has the molecular formula C41H49ClN4O10 and a molecular weight of 793.31 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane
• PubChem CID: 161359504
• Molecular Formula: C41H49ClN4O10
• Molecular Weight: 793.31 g/mol
• Exact Mass: 792.31
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane
• SMILES: CC.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)Nc2ccc([N+](=O)[O-])c3ncccc23)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2
• InChI: InChI=1S/C39H43ClN4O10.C2H6/c1-21-9-7-11-30(51-6)39(48)19-29(52-33(46)20-39)23(3)36-38(4,54-36)31(18-32(45)43(5)28-17-24(15-21)16-22(2)34(28)40)53-37(47)42-26-12-13-27(44(49)50)35-25(26)10-8-14-41-35;1-2/h7-14,16-17,23,29-31,36,48H,15,18-20H2,1-6H3,(H,42,47);1-2H3/b11-7+,21-9+;/t23-,29+,30-,31+,36+,38+,39-;/m1./s1
• InChIKey: VOZJQZIGKDWTBV-UMEWMQCCSA-N
• XLogP: 7.41
• TPSA: 182.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.31
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane (CID 161359504) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane is CC.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)Nc2ccc([N+](=O)[O-])c3ncccc23)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane?

The InChIKey is VOZJQZIGKDWTBV-UMEWMQCCSA-N. The full InChI is InChI=1S/C39H43ClN4O10.C2H6/c1-21-9-7-11-30(51-6)39(48)19-29(52-33(46)20-39)23(3)36-38(4,54-36)31(18-32(45)43(5)28-17-24(15-21)16-22(2)34(28)40)53-37(47)42-26-12-13-27(44(49)50)35-25(26)10-8-14-41-35;1-2/h7-14,16-17,23,29-31,36,48H,15,18-20H2,1-6H3,(H,42,47);1-2H3/b11-7+,21-9+;/t23-,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-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane?

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane has a molecular weight of 793.31 g/mol, XLogP of 7.41, 4 rotatable bonds, 2 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-20-methoxy-2,5,9,12,16-pentamethyl-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-nitroquinolin-5-yl)carbamate;ethane is sourced from PubChem (CID 161359504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).