[(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate

C31H42ClN3O9 — CID 145163716

About [(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate

[(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate (PubChem CID 145163716) has the molecular formula C31H42ClN3O9 and a molecular weight of 636.14 g/mol. Its IUPAC name is [(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate
• PubChem CID: 145163716
• Molecular Formula: C31H42ClN3O9
• Molecular Weight: 636.14 g/mol
• Exact Mass: 635.26
• IUPAC Name: [(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CN(C)C)[C@]1(C)OC1CC1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C31H42ClN3O9/c1-18-9-8-10-23(41-7)31(39)16-20(42-29(38)33-31)14-25-30(2,44-25)24(43-27(37)17-34(3)4)15-26(36)35(5)21-12-19(11-18)13-22(40-6)28(21)32/h8-10,12-13,20,23-25,39H,11,14-17H2,1-7H3,(H,33,38)/b10-8+,18-9+/t20?,23-,24+,25?,30+,31+/m1/s1
• InChIKey: GFRTZNJNEIKIMT-XOPHMEQJSA-N
• XLogP: 2.98
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.14
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
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 [(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate?

The IUPAC name of [(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate (CID 145163716) is [(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate.

What is the SMILES notation for [(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate?

The canonical SMILES for [(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)CN(C)C)[C@]1(C)OC1CC1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate?

The InChIKey is GFRTZNJNEIKIMT-XOPHMEQJSA-N. The full InChI is InChI=1S/C31H42ClN3O9/c1-18-9-8-10-23(41-7)31(39)16-20(42-29(38)33-31)14-25-30(2,44-25)24(43-27(37)17-34(3)4)15-26(36)35(5)21-12-19(11-18)13-22(40-6)28(21)32/h8-10,12-13,20,23-25,39H,11,14-17H2,1-7H3,(H,33,38)/b10-8+,18-9+/t20?,23-,24+,25?,30+,31+/m1/s1.

What are the key properties of [(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate?

[(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate has a molecular weight of 636.14 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-5,9,16-trimethyl-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-(dimethylamino)acetate is sourced from PubChem (CID 145163716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).