[6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid

C43H60ClN8O14PS2 — CID 177126651

About [6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid

[6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid (PubChem CID 177126651) has the molecular formula C43H60ClN8O14PS2 and a molecular weight of 1043.56 g/mol. Its IUPAC name is [6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid.

Molecular Properties

• Compound Name: [6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid
• PubChem CID: 177126651
• Molecular Formula: C43H60ClN8O14PS2
• Molecular Weight: 1043.56 g/mol
• Exact Mass: 1042.31
• IUPAC Name: [6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCC(=O)NCCc1nnc(CP(=O)(O)O)nn1)[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/C43H60ClN8O14PS2/c1-24-10-9-11-31(63-8)43(58)22-30(64-41(57)46-43)25(2)39-42(4,66-39)32(21-37(55)52(6)28-19-27(18-24)20-29(62-7)38(28)44)65-40(56)26(3)51(5)36(54)14-17-69-68-16-13-35(53)45-15-12-33-47-49-34(50-48-33)23-67(59,60)61/h9-11,19-20,25-26,30-32,39,58H,12-18,21-23H2,1-8H3,(H,45,53)(H,46,57)(H2,59,60,61)/b11-9+,24-10+/t25-,26-,30-,31+,32-,39+,42-,43-/m0/s1
• InChIKey: CVROGEANJTXADV-QUSHPUGYSA-N
• XLogP: 3.29
• TPSA: 294.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.56
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid?

The IUPAC name of [6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid (CID 177126651) is [6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid.

What is the SMILES notation for [6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid?

The canonical SMILES for [6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCC(=O)NCCc1nnc(CP(=O)(O)O)nn1)[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 [6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid?

The InChIKey is CVROGEANJTXADV-QUSHPUGYSA-N. The full InChI is InChI=1S/C43H60ClN8O14PS2/c1-24-10-9-11-31(63-8)43(58)22-30(64-41(57)46-43)25(2)39-42(4,66-39)32(21-37(55)52(6)28-19-27(18-24)20-29(62-7)38(28)44)65-40(56)26(3)51(5)36(54)14-17-69-68-16-13-35(53)45-15-12-33-47-49-34(50-48-33)23-67(59,60)61/h9-11,19-20,25-26,30-32,39,58H,12-18,21-23H2,1-8H3,(H,45,53)(H,46,57)(H2,59,60,61)/b11-9+,24-10+/t25-,26-,30-,31+,32-,39+,42-,43-/m0/s1.

What are the key properties of [6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid?

[6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid has a molecular weight of 1043.56 g/mol, XLogP of 3.29, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethyl]-1,2,4,5-tetrazin-3-yl]methylphosphonic acid is sourced from PubChem (CID 177126651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).