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

C35H49ClN4O10 — CID 163794022

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

[(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate (PubChem CID 163794022) has the molecular formula C35H49ClN4O10 and a molecular weight of 721.25 g/mol. Its IUPAC name is [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate
• PubChem CID: 163794022
• Molecular Formula: C35H49ClN4O10
• Molecular Weight: 721.25 g/mol
• Exact Mass: 720.31
• IUPAC Name: [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(COC(=O)[C@H](C)N(C)C(=O)CCN)[C@@H]1O[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/C35H49ClN4O10/c1-19-9-8-10-27(47-7)35(45)17-26(49-34(44)38-35)20(2)31-32(50-31)23(18-48-33(43)21(3)39(4)28(41)11-12-37)16-29(42)40(5)24-14-22(13-19)15-25(46-6)30(24)36/h8-10,14-15,20-21,23,26-27,31-32,45H,11-13,16-18,37H2,1-7H3,(H,38,44)/b10-8+,19-9+/t20-,21+,23?,26+,27-,31+,32+,35+/m1/s1
• InChIKey: MZFLHNAEWVYXNJ-XKBPSSHBSA-N
• XLogP: 2.72
• TPSA: 182.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.25
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate (CID 163794022) is [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate.

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

The canonical SMILES for [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(COC(=O)[C@H](C)N(C)C(=O)CCN)[C@@H]1O[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,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate?

The InChIKey is MZFLHNAEWVYXNJ-XKBPSSHBSA-N. The full InChI is InChI=1S/C35H49ClN4O10/c1-19-9-8-10-27(47-7)35(45)17-26(49-34(44)38-35)20(2)31-32(50-31)23(18-48-33(43)21(3)39(4)28(41)11-12-37)16-29(42)40(5)24-14-22(13-19)15-25(46-6)30(24)36/h8-10,14-15,20-21,23,26-27,31-32,45H,11-13,16-18,37H2,1-7H3,(H,38,44)/b10-8+,19-9+/t20-,21+,23?,26+,27-,31+,32+,35+/m1/s1.

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

[(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate has a molecular weight of 721.25 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,9,16-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]methyl (2S)-2-[3-aminopropanoyl(methyl)amino]propanoate is sourced from PubChem (CID 163794022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).