(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

C35H42Cl2N4O11 — CID 130295869

About (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (PubChem CID 130295869) has the molecular formula C35H42Cl2N4O11 and a molecular weight of 765.64 g/mol. Its IUPAC name is (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

Molecular Properties

• Compound Name: (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
• PubChem CID: 130295869
• Molecular Formula: C35H42Cl2N4O11
• Molecular Weight: 765.64 g/mol
• Exact Mass: 764.22
• IUPAC Name: (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(O)Nc1ccc([N+](=O)[O-])c(Cl)c1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C35H42Cl2N4O11/c1-18-8-7-9-27(49-6)35(45)17-26(50-33(44)39-35)19(2)31-34(3,52-31)28(51-32(43)38-21-10-11-23(41(46)47)22(36)15-21)16-29(42)40(4)24-13-20(12-18)14-25(48-5)30(24)37/h7-11,13-15,19,26-28,31-32,38,43,45H,12,16-17H2,1-6H3,(H,39,44)/b9-7+,18-8+/t19-,26+,27-,28+,31+,32?,34+,35+/m1/s1
• InChIKey: XCPVOCMJKZPOAP-WPZGLANXSA-N
• XLogP: 5.09
• TPSA: 194.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The IUPAC name of (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione (CID 130295869) is (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione.

What is the SMILES notation for (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The canonical SMILES for (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(O)Nc1ccc([N+](=O)[O-])c(Cl)c1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

The InChIKey is XCPVOCMJKZPOAP-WPZGLANXSA-N. The full InChI is InChI=1S/C35H42Cl2N4O11/c1-18-8-7-9-27(49-6)35(45)17-26(50-33(44)39-35)19(2)31-34(3,52-31)28(51-32(43)38-21-10-11-23(41(46)47)22(36)15-21)16-29(42)40(4)24-13-20(12-18)14-25(48-5)30(24)37/h7-11,13-15,19,26-28,31-32,38,43,45H,12,16-17H2,1-6H3,(H,39,44)/b9-7+,18-8+/t19-,26+,27-,28+,31+,32?,34+,35+/m1/s1.

What are the key properties of (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione?

(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione has a molecular weight of 765.64 g/mol, XLogP of 5.09, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6-[(3-chloro-4-nitroanilino)-hydroxymethoxy]-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione is sourced from PubChem (CID 130295869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).