[(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate

C33H44ClN3O9S — CID 144713691

About [(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate

[(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate (PubChem CID 144713691) has the molecular formula C33H44ClN3O9S and a molecular weight of 694.25 g/mol. Its IUPAC name is [(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate.

Molecular Properties

• Compound Name: [(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate
• PubChem CID: 144713691
• Molecular Formula: C33H44ClN3O9S
• Molecular Weight: 694.25 g/mol
• Exact Mass: 693.25
• IUPAC Name: [(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CN(C)C(=O)CCS)C1(C)OC1[C@H](C)C1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1
• InChI: InChI=1S/C33H44ClN3O9S/c1-19-9-7-8-11-33(42)17-24(44-31(41)35-33)20(2)30-32(3,46-30)25(45-28(40)18-36(4)26(38)10-12-47)16-27(39)37(5)22-14-21(13-19)15-23(43-6)29(22)34/h7-9,14-15,20,24-25,30,42,47H,10-13,16-18H2,1-6H3,(H,35,41)/b8-7+,19-9+/t20-,24?,25+,30?,32?,33-/m1/s1
• InChIKey: PZWWUFIZUZFIGN-NAJAQGRSSA-N
• XLogP: 3.82
• TPSA: 147.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.25
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate?

The IUPAC name of [(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate (CID 144713691) is [(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate.

What is the SMILES notation for [(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate?

The canonical SMILES for [(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CN(C)C(=O)CCS)C1(C)OC1[C@H](C)C1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.

What is the InChIKey of [(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate?

The InChIKey is PZWWUFIZUZFIGN-NAJAQGRSSA-N. The full InChI is InChI=1S/C33H44ClN3O9S/c1-19-9-7-8-11-33(42)17-24(44-31(41)35-33)20(2)30-32(3,46-30)25(45-28(40)18-36(4)26(38)10-12-47)16-27(39)37(5)22-14-21(13-19)15-23(43-6)29(22)34/h7-9,14-15,20,24-25,30,42,47H,10-13,16-18H2,1-6H3,(H,35,41)/b8-7+,19-9+/t20-,24?,25+,30?,32?,33-/m1/s1.

What are the key properties of [(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate?

[(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate has a molecular weight of 694.25 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6S,16E,18E,21R)-11-chloro-21-hydroxy-12-methoxy-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] 2-[methyl(3-sulfanylpropanoyl)amino]acetate is sourced from PubChem (CID 144713691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).