[(1S,2R,3S,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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate

C49H72ClN7O11S3 — CID 155767222

About [(1S,2R,3S,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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate

[(1S,2R,3S,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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 155767222) has the molecular formula C49H72ClN7O11S3 and a molecular weight of 1066.81 g/mol. Its IUPAC name is [(1S,2R,3S,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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 155767222
• Molecular Formula: C49H72ClN7O11S3
• Molecular Weight: 1066.81 g/mol
• Exact Mass: 1065.41
• IUPAC Name: [(1S,2R,3S,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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSCC(=O)N1CCC(CN3N=NC(CSC)C3CSC)CC1)[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/C49H72ClN7O11S3/c1-29-12-11-13-39(65-8)49(63)24-38(66-47(62)51-49)30(2)45-48(4,68-45)40(23-42(59)55(6)35-21-33(20-29)22-37(64-7)44(35)50)67-46(61)31(3)54(5)41(58)16-19-71-28-43(60)56-17-14-32(15-18-56)25-57-36(27-70-10)34(26-69-9)52-53-57/h11-13,21-22,30-32,34,36,38-40,45,63H,14-20,23-28H2,1-10H3,(H,51,62)/b13-11+,29-12+/t30-,31+,34?,36?,38+,39-,40+,45+,48+,49+/m1/s1
• InChIKey: BIAYMPWRIVBMSY-SCKKWJPZSA-N
• XLogP: 6.02
• TPSA: 204.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.81
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate (CID 155767222) is [(1S,2R,3S,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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSCC(=O)N1CCC(CN3N=NC(CSC)C3CSC)CC1)[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)-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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is BIAYMPWRIVBMSY-SCKKWJPZSA-N. The full InChI is InChI=1S/C49H72ClN7O11S3/c1-29-12-11-13-39(65-8)49(63)24-38(66-47(62)51-49)30(2)45-48(4,68-45)40(23-42(59)55(6)35-21-33(20-29)22-37(64-7)44(35)50)67-46(61)31(3)54(5)41(58)16-19-71-28-43(60)56-17-14-32(15-18-56)25-57-36(27-70-10)34(26-69-9)52-53-57/h11-13,21-22,30-32,34,36,38-40,45,63H,14-20,23-28H2,1-10H3,(H,51,62)/b13-11+,29-12+/t30-,31+,34?,36?,38+,39-,40+,45+,48+,49+/m1/s1.

What are the key properties of [(1S,2R,3S,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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate?

[(1S,2R,3S,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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 1066.81 g/mol, XLogP of 6.02, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,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] (2S)-2-[3-[2-[4-[[4,5-bis(methylsulfanylmethyl)-4,5-dihydrotriazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 155767222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).