[(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate

C32H44N2O10 — CID 89145590

About [(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate

[(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate (PubChem CID 89145590) has the molecular formula C32H44N2O10 and a molecular weight of 616.71 g/mol. Its IUPAC name is [(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate
• PubChem CID: 89145590
• Molecular Formula: C32H44N2O10
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.30
• IUPAC Name: [(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate
• SMILES: COc1cc2cc(c1O)N(C)C(=O)CC(OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1CC(O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C32H44N2O10/c1-17(2)29(37)43-25-15-26(35)34(6)21-13-20(14-22(40-7)27(21)36)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)33-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,36,39H,12,15-16H2,1-8H3,(H,33,38)/b11-9+,18-10+/t19-,23+,24-,25?,28+,31+,32?/m1/s1
• InChIKey: TXKQJDXKQHEPKD-JBOYUCTNSA-N
• XLogP: 3.38
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	3.38
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,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate?

The IUPAC name of [(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate (CID 89145590) is [(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate.

What is the SMILES notation for [(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate?

The canonical SMILES for [(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate is COc1cc2cc(c1O)N(C)C(=O)CC(OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1CC(O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate?

The InChIKey is TXKQJDXKQHEPKD-JBOYUCTNSA-N. The full InChI is InChI=1S/C32H44N2O10/c1-17(2)29(37)43-25-15-26(35)34(6)21-13-20(14-22(40-7)27(21)36)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)33-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,36,39H,12,15-16H2,1-8H3,(H,33,38)/b11-9+,18-10+/t19-,23+,24-,25?,28+,31+,32?/m1/s1.

What are the key properties of [(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate?

[(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate has a molecular weight of 616.71 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-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] 2-methylpropanoate is sourced from PubChem (CID 89145590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).