[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate

C35H43ClN4O11 — CID 130295900

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate (PubChem CID 130295900) has the molecular formula C35H43ClN4O11 and a molecular weight of 731.20 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate
• PubChem CID: 130295900
• Molecular Formula: C35H43ClN4O11
• Molecular Weight: 731.20 g/mol
• Exact Mass: 730.26
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc([N+](=O)[O-])cc1)[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/C35H43ClN4O11/c1-19-8-7-9-27(48-6)35(44)18-26(49-33(43)38-35)20(2)31-34(3,51-31)28(50-32(42)37-22-10-12-23(13-11-22)40(45)46)17-29(41)39(4)24-15-21(14-19)16-25(47-5)30(24)36/h7-13,15-16,20,26-28,31,33,38,43-44H,14,17-18H2,1-6H3,(H,37,42)/b9-7+,19-8+/t20-,26+,27-,28+,31+,33?,34+,35+/m1/s1
• InChIKey: YHIIVBJAYBHYRU-HIMKLDDFSA-N
• XLogP: 4.44
• TPSA: 194.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.20
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate (CID 130295900) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc([N+](=O)[O-])cc1)[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-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate?

The InChIKey is YHIIVBJAYBHYRU-HIMKLDDFSA-N. The full InChI is InChI=1S/C35H43ClN4O11/c1-19-8-7-9-27(48-6)35(44)18-26(49-33(43)38-35)20(2)31-34(3,51-31)28(50-32(42)37-22-10-12-23(13-11-22)40(45)46)17-29(41)39(4)24-15-21(14-19)16-25(47-5)30(24)36/h7-13,15-16,20,26-28,31,33,38,43-44H,14,17-18H2,1-6H3,(H,37,42)/b9-7+,19-8+/t20-,26+,27-,28+,31+,33?,34+,35+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate has a molecular weight of 731.20 g/mol, XLogP of 4.44, 5 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-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 130295900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).