[(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-hydroxy-3-methylbutanoate

C33H45ClN2O10 — CID 101312191

About [(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-hydroxy-3-methylbutanoate

[(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-hydroxy-3-methylbutanoate (PubChem CID 101312191) has the molecular formula C33H45ClN2O10 and a molecular weight of 665.18 g/mol. Its IUPAC name is [(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-hydroxy-3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-hydroxy-3-methylbutanoate
• PubChem CID: 101312191
• Molecular Formula: C33H45ClN2O10
• Molecular Weight: 665.18 g/mol
• Exact Mass: 664.28
• IUPAC Name: [(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-hydroxy-3-methylbutanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)CC(C)(C)O)[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/C33H45ClN2O10/c1-18-10-9-11-24(43-8)33(41)16-23(44-30(39)35-33)19(2)29-32(5,46-29)25(45-27(38)17-31(3,4)40)15-26(37)36(6)21-13-20(12-18)14-22(42-7)28(21)34/h9-11,13-14,19,23-25,29,40-41H,12,15-17H2,1-8H3,(H,35,39)/b11-9-,18-10-/t19-,23+,24-,25?,29+,32+,33+/m1/s1
• InChIKey: WFWOYUOYNIJJRI-ITECUPCFSA-N
• XLogP: 3.83
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.18
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-hydroxy-3-methylbutanoate?

The IUPAC name of [(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-hydroxy-3-methylbutanoate (CID 101312191) is [(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-hydroxy-3-methylbutanoate.

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

The canonical SMILES for [(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-hydroxy-3-methylbutanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)CC(C)(C)O)[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,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-hydroxy-3-methylbutanoate?

The InChIKey is WFWOYUOYNIJJRI-ITECUPCFSA-N. The full InChI is InChI=1S/C33H45ClN2O10/c1-18-10-9-11-24(43-8)33(41)16-23(44-30(39)35-33)19(2)29-32(5,46-29)25(45-27(38)17-31(3,4)40)15-26(37)36(6)21-13-20(12-18)14-22(42-7)28(21)34/h9-11,13-14,19,23-25,29,40-41H,12,15-17H2,1-8H3,(H,35,39)/b11-9-,18-10-/t19-,23+,24-,25?,29+,32+,33+/m1/s1.

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

[(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-hydroxy-3-methylbutanoate has a molecular weight of 665.18 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 101312191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).