[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate

C40H56ClN5O13 — CID 121291270

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate (PubChem CID 121291270) has the molecular formula C40H56ClN5O13 and a molecular weight of 850.36 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate
• PubChem CID: 121291270
• Molecular Formula: C40H56ClN5O13
• Molecular Weight: 850.36 g/mol
• Exact Mass: 849.36
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCOC(=O)N(C)CCN(C)C=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](O)/C=C/C=C(\C)C2
• InChI: InChI=1S/C40H56ClN5O13/c1-23-11-10-12-30(48)40(54)21-29(57-37(52)42-40)24(2)35-39(4,59-35)31(20-33(50)46(8)27-18-26(17-23)19-28(55-9)34(27)41)58-36(51)25(3)45(7)32(49)13-16-56-38(53)44(6)15-14-43(5)22-47/h10-12,18-19,22,24-25,29-31,35,48,54H,13-17,20-21H2,1-9H3,(H,42,52)/b12-10+,23-11+/t24-,25+,29+,30-,31+,35+,39+,40+/m1/s1
• InChIKey: UHNRVWCJDFBVNM-PHABVBFGSA-N
• XLogP: 2.41
• TPSA: 217.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.36
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate (CID 121291270) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCOC(=O)N(C)CCN(C)C=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](O)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate?

The InChIKey is UHNRVWCJDFBVNM-PHABVBFGSA-N. The full InChI is InChI=1S/C40H56ClN5O13/c1-23-11-10-12-30(48)40(54)21-29(57-37(52)42-40)24(2)35-39(4,59-35)31(20-33(50)46(8)27-18-26(17-23)19-28(55-9)34(27)41)58-36(51)25(3)45(7)32(49)13-16-56-38(53)44(6)15-14-43(5)22-47/h10-12,18-19,22,24-25,29-31,35,48,54H,13-17,20-21H2,1-9H3,(H,42,52)/b12-10+,23-11+/t24-,25+,29+,30-,31+,35+,39+,40+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate has a molecular weight of 850.36 g/mol, XLogP of 2.41, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-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] (2S)-2-[3-[2-[formyl(methyl)amino]ethyl-methylcarbamoyl]oxypropanoyl-methylamino]propanoate is sourced from PubChem (CID 121291270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).