[(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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-methylamino]propanoate

C59H82ClN7O16 — CID 158272272

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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-methylamino]propanoate (PubChem CID 158272272) has the molecular formula C59H82ClN7O16 and a molecular weight of 1180.79 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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-methylamino]propanoate
• PubChem CID: 158272272
• Molecular Formula: C59H82ClN7O16
• Molecular Weight: 1180.79 g/mol
• Exact Mass: 1179.55
• 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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-methylamino]propanoate
• SMILES: COc1ccc(C(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)=O)C(C)C)c1
• InChI: InChI=1S/C59H82ClN7O16/c1-32(2)51(65-47(69)21-14-13-18-34(4)68)54(73)63-40(19-16-24-62-57(61)76)53(72)64-41-28-38(78-10)22-23-39(41)55(74)66(8)36(6)56(75)82-46-29-48(70)67(9)42-26-37(27-43(79-11)50(42)60)25-33(3)17-15-20-45(80-12)59(77)30-44(81-49(71)31-59)35(5)52-58(46,7)83-52/h15,17,20,22-23,26-28,32,35-36,40,44-46,51-52,77H,13-14,16,18-19,21,24-25,29-31H2,1-12H3,(H,63,73)(H,64,72)(H,65,69)(H3,61,62,76)/b20-15+,33-17+/t35-,36+,40+,44+,45-,46+,51+,52+,58+,59-/m1/s1
• InChIKey: WQVZPVPOFPSDAT-KTNXUAFOSA-N
• XLogP: 5.25
• TPSA: 313.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1180.79
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-methylamino]propanoate (CID 158272272) 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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-methylamino]propanoate is COc1ccc(C(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)=O)C(C)C)c1.

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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-methylamino]propanoate?

The InChIKey is WQVZPVPOFPSDAT-KTNXUAFOSA-N. The full InChI is InChI=1S/C59H82ClN7O16/c1-32(2)51(65-47(69)21-14-13-18-34(4)68)54(73)63-40(19-16-24-62-57(61)76)53(72)64-41-28-38(78-10)22-23-39(41)55(74)66(8)36(6)56(75)82-46-29-48(70)67(9)42-26-37(27-43(79-11)50(42)60)25-33(3)17-15-20-45(80-12)59(77)30-44(81-49(71)31-59)35(5)52-58(46,7)83-52/h15,17,20,22-23,26-28,32,35-36,40,44-46,51-52,77H,13-14,16,18-19,21,24-25,29-31H2,1-12H3,(H,63,73)(H,64,72)(H,65,69)(H3,61,62,76)/b20-15+,33-17+/t35-,36+,40+,44+,45-,46+,51+,52+,58+,59-/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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-methylamino]propanoate has a molecular weight of 1180.79 g/mol, XLogP of 5.25, 22 rotatable bonds, 6 hydrogen bond donors, and 16 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-[[2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(6-oxoheptanoylamino)butanoyl]amino]pentanoyl]amino]-4-methoxybenzoyl]-methylamino]propanoate is sourced from PubChem (CID 158272272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).