[(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate

C41H56ClN5O12 — CID 11170405

About [(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate

[(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate (PubChem CID 11170405) has the molecular formula C41H56ClN5O12 and a molecular weight of 846.37 g/mol. Its IUPAC name is [(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate
• PubChem CID: 11170405
• Molecular Formula: C41H56ClN5O12
• Molecular Weight: 846.37 g/mol
• Exact Mass: 845.36
• IUPAC Name: [(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCCCON1C(=O)CCC1=O)[C@H]1O[C@H]1[C@H](C)C1C[C@@](N)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C41H56ClN5O12/c1-23-12-11-13-31(55-7)41(43)22-30(58-40(53)44-41)24(2)37-38(59-37)29(21-35(51)46(5)27-19-26(18-23)20-28(54-6)36(27)42)57-39(52)25(3)45(4)32(48)14-9-8-10-17-56-47-33(49)15-16-34(47)50/h11-13,19-20,24-25,29-31,37-38H,8-10,14-18,21-22,43H2,1-7H3,(H,44,53)/b13-11+,23-12+/t24-,25+,29+,30?,31-,37+,38-,41-/m1/s1
• InChIKey: YIWQMIVFIRDGDN-YRCDJQEZSA-N
• XLogP: 3.73
• TPSA: 208.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.37
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate?

The IUPAC name of [(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate (CID 11170405) is [(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate.

What is the SMILES notation for [(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate?

The canonical SMILES for [(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCCCON1C(=O)CCC1=O)[C@H]1O[C@H]1[C@H](C)C1C[C@@](N)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate?

The InChIKey is YIWQMIVFIRDGDN-YRCDJQEZSA-N. The full InChI is InChI=1S/C41H56ClN5O12/c1-23-12-11-13-31(55-7)41(43)22-30(58-40(53)44-41)24(2)37-38(59-37)29(21-35(51)46(5)27-19-26(18-23)20-28(54-6)36(27)42)57-39(52)25(3)45(4)32(48)14-9-8-10-17-56-47-33(49)15-16-34(47)50/h11-13,19-20,24-25,29-31,37-38H,8-10,14-18,21-22,43H2,1-7H3,(H,44,53)/b13-11+,23-12+/t24-,25+,29+,30?,31-,37+,38-,41-/m1/s1.

What are the key properties of [(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate?

[(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate has a molecular weight of 846.37 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R,6S,16E,18E,20R,21R)-21-amino-11-chloro-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] (2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxyhexanoyl-methylamino]propanoate is sourced from PubChem (CID 11170405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).