[(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

C61H78ClN5O16S — CID 163414734

About [(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

[(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 163414734) has the molecular formula C61H78ClN5O16S and a molecular weight of 1204.83 g/mol. Its IUPAC name is [(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 163414734
• Molecular Formula: C61H78ClN5O16S
• Molecular Weight: 1204.83 g/mol
• Exact Mass: 1203.49
• IUPAC Name: [(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCCC(=O)C3CCC(CNC(=O)CCc4ccc(C=O)c(C=O)c4)CC3)C1=O)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)C(OC)/C=C\C=C(/C)C2
• InChI: InChI=1S/C61H78ClN5O16S/c1-35-11-9-13-49(80-8)61(78)31-47(81-59(77)64-61)36(2)56-60(4,83-56)50(30-53(73)66(6)44-27-40(25-35)28-46(79-7)55(44)62)82-58(76)37(3)65(5)52(72)22-24-84-48-29-54(74)67(57(48)75)23-10-12-45(70)41-18-15-39(16-19-41)32-63-51(71)21-17-38-14-20-42(33-68)43(26-38)34-69/h9,11,13-14,20,26-28,33-34,36-37,39,41,47-50,56,78H,10,12,15-19,21-25,29-32H2,1-8H3,(H,63,71)(H,64,77)/b13-9-,35-11+/t36-,37+,39?,41?,47+,48?,49?,50-,56?,60+,61+/m1/s1
• InChIKey: ADKSQMPCIBOQHG-HNEKRUTPSA-N
• XLogP: 6.30
• TPSA: 274.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.83
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 [(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (CID 163414734) is [(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCCC(=O)C3CCC(CNC(=O)CCc4ccc(C=O)c(C=O)c4)CC3)C1=O)[C@]1(C)OC1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)C(OC)/C=C\C=C(/C)C2.

What is the InChIKey of [(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is ADKSQMPCIBOQHG-HNEKRUTPSA-N. The full InChI is InChI=1S/C61H78ClN5O16S/c1-35-11-9-13-49(80-8)61(78)31-47(81-59(77)64-61)36(2)56-60(4,83-56)50(30-53(73)66(6)44-27-40(25-35)28-46(79-7)55(44)62)82-58(76)37(3)65(5)52(72)22-24-84-48-29-54(74)67(57(48)75)23-10-12-45(70)41-18-15-39(16-19-41)32-63-51(71)21-17-38-14-20-42(33-68)43(26-38)34-69/h9,11,13-14,20,26-28,33-34,36-37,39,41,47-50,56,78H,10,12,15-19,21-25,29-32H2,1-8H3,(H,63,71)(H,64,77)/b13-9-,35-11+/t36-,37+,39?,41?,47+,48?,49?,50-,56?,60+,61+/m1/s1.

What are the key properties of [(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

[(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 1204.83 g/mol, XLogP of 6.30, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,6R,16E,18Z,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-[1-[4-[4-[[3-(3,4-diformylphenyl)propanoylamino]methyl]cyclohexyl]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 163414734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).