[(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate

C31H42ClN3O9 — CID 145028491

About [(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate

[(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate (PubChem CID 145028491) has the molecular formula C31H42ClN3O9 and a molecular weight of 636.14 g/mol. Its IUPAC name is [(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate.

Molecular Properties

• Compound Name: [(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate
• PubChem CID: 145028491
• Molecular Formula: C31H42ClN3O9
• Molecular Weight: 636.14 g/mol
• Exact Mass: 635.26
• IUPAC Name: [(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate
• SMILES: CNC(C)C(=O)OC1CC(=O)N(C)c2cc(cc(O)c2Cl)C/C(C)=C/C=C/C(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C
• InChI: InChI=1S/C31H42ClN3O9/c1-16-9-8-10-23(41-7)31(40)15-22(42-29(39)34-31)17(2)27-30(4,44-27)24(43-28(38)18(3)33-5)14-25(37)35(6)20-12-19(11-16)13-21(36)26(20)32/h8-10,12-13,17-18,22-24,27,33,36,40H,11,14-15H2,1-7H3,(H,34,39)/b10-8+,16-9+
• InChIKey: HBKZPZBZYXKHAU-VYWHLGQJSA-N
• XLogP: 2.97
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.14
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
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 [(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate?

The IUPAC name of [(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate (CID 145028491) is [(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate.

What is the SMILES notation for [(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate?

The canonical SMILES for [(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate is CNC(C)C(=O)OC1CC(=O)N(C)c2cc(cc(O)c2Cl)C/C(C)=C/C=C/C(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C.

What is the InChIKey of [(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate?

The InChIKey is HBKZPZBZYXKHAU-VYWHLGQJSA-N. The full InChI is InChI=1S/C31H42ClN3O9/c1-16-9-8-10-23(41-7)31(40)15-22(42-29(39)34-31)17(2)27-30(4,44-27)24(43-28(38)18(3)33-5)14-25(37)35(6)20-12-19(11-16)13-21(36)26(20)32/h8-10,12-13,17-18,22-24,27,33,36,40H,11,14-15H2,1-7H3,(H,34,39)/b10-8+,16-9+.

What are the key properties of [(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate?

[(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate has a molecular weight of 636.14 g/mol, XLogP of 2.97, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-11-chloro-12,21-dihydroxy-20-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-(methylamino)propanoate is sourced from PubChem (CID 145028491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).