[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate

C33H46IN3O9 — CID 144918022

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate (PubChem CID 144918022) has the molecular formula C33H46IN3O9 and a molecular weight of 755.65 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate
• PubChem CID: 144918022
• Molecular Formula: C33H46IN3O9
• Molecular Weight: 755.65 g/mol
• Exact Mass: 755.23
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate
• SMILES: COc1cc2cc(c1C)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)I)[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/C33H46IN3O9/c1-18-11-10-12-26(43-9)33(41)17-25(44-31(40)35-33)20(3)29-32(5,46-29)27(45-30(39)21(4)37(7)34)16-28(38)36(6)23-14-22(13-18)15-24(42-8)19(23)2/h10-12,14-15,20-21,25-27,29,41H,13,16-17H2,1-9H3,(H,35,40)/b12-10+,18-11+/t20-,21+,25+,26-,27+,29+,32+,33+/m1/s1
• InChIKey: NFVAAKFIOHZHTP-WZCCVYLXSA-N
• XLogP: 3.99
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate (CID 144918022) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate is COc1cc2cc(c1C)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)I)[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,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate?

The InChIKey is NFVAAKFIOHZHTP-WZCCVYLXSA-N. The full InChI is InChI=1S/C33H46IN3O9/c1-18-11-10-12-26(43-9)33(41)17-25(44-31(40)35-33)20(3)29-32(5,46-29)27(45-30(39)21(4)37(7)34)16-28(38)36(6)23-14-22(13-18)15-24(42-8)19(23)2/h10-12,14-15,20-21,25-27,29,41H,13,16-17H2,1-9H3,(H,35,40)/b12-10+,18-11+/t20-,21+,25+,26-,27+,29+,32+,33+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate has a molecular weight of 755.65 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-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] (2S)-2-[iodo(methyl)amino]propanoate is sourced from PubChem (CID 144918022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).