[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate

C61H84ClN5O17S — CID 159235251

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate (PubChem CID 159235251) has the molecular formula C61H84ClN5O17S and a molecular weight of 1226.88 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate
• PubChem CID: 159235251
• Molecular Formula: C61H84ClN5O17S
• Molecular Weight: 1226.88 g/mol
• Exact Mass: 1225.53
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(C)=O)C(C)C)c(S(C)(=O)=O)c1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C61H84ClN5O17S/c1-34(2)43(30-42(69)19-14-13-18-36(4)68)56(73)65-44(20-16-24-64-59(63)76)46(70)28-40-22-23-41(29-49(40)85(12,78)79)57(74)66(8)38(6)58(75)83-51-31-52(71)67(9)45-26-39(27-47(80-10)54(45)62)25-35(3)17-15-21-50(81-11)61(77)32-48(82-53(72)33-61)37(5)55-60(51,7)84-55/h15,17,21-23,26-27,29,34,37-38,43-44,48,50-51,55,77H,13-14,16,18-20,24-25,28,30-33H2,1-12H3,(H,65,73)(H3,63,64,76)/b21-15+,35-17+/t37-,38+,43+,44+,48+,50-,51+,55+,60+,61-/m1/s1
• InChIKey: XLNZSNJONFTFCE-HESCFFGXSA-N
• XLogP: 5.91
• TPSA: 314.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.88
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
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,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate (CID 159235251) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(C)=O)C(C)C)c(S(C)(=O)=O)c1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate?

The InChIKey is XLNZSNJONFTFCE-HESCFFGXSA-N. The full InChI is InChI=1S/C61H84ClN5O17S/c1-34(2)43(30-42(69)19-14-13-18-36(4)68)56(73)65-44(20-16-24-64-59(63)76)46(70)28-40-22-23-41(29-49(40)85(12,78)79)57(74)66(8)38(6)58(75)83-51-31-52(71)67(9)45-26-39(27-47(80-10)54(45)62)25-35(3)17-15-21-50(81-11)61(77)32-48(82-53(72)33-61)37(5)55-60(51,7)84-55/h15,17,21-23,26-27,29,34,37-38,43-44,48,50-51,55,77H,13-14,16,18-20,24-25,28,30-33H2,1-12H3,(H,65,73)(H3,63,64,76)/b21-15+,35-17+/t37-,38+,43+,44+,48+,50-,51+,55+,60+,61-/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate has a molecular weight of 1226.88 g/mol, XLogP of 5.91, 24 rotatable bonds, 4 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,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4,9-dioxo-2-propan-2-yldecanoyl]amino]-2-oxohexyl]-3-methylsulfonylbenzoyl]-methylamino]propanoate is sourced from PubChem (CID 159235251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).