[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate

C61H84BrClN8O14 — CID 159814722

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate (PubChem CID 159814722) has the molecular formula C61H84BrClN8O14 and a molecular weight of 1268.74 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate
• PubChem CID: 159814722
• Molecular Formula: C61H84BrClN8O14
• Molecular Weight: 1268.74 g/mol
• Exact Mass: 1266.50
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate
• SMILES: C=C(CBr)C(=O)NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccccc1C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)CC(=O)O[C@@H](C2)[C@@H](C)[C@@H]2O[C@@]12C)C(C)C
• InChI: InChI=1S/C61H84BrClN8O14/c1-34(2)52(69-48(72)24-13-12-16-25-65-54(75)37(5)33-62)56(77)68-43(22-18-26-66-59(64)80)55(76)67-42-21-15-14-20-41(42)57(78)70(9)39(7)58(79)84-47-30-49(73)71(10)44-29-40(28-36(4)51(44)63)27-35(3)19-17-23-46(82-11)61(81)31-45(83-50(74)32-61)38(6)53-60(47,8)85-53/h14-15,17,19-21,23,28-29,34,38-39,43,45-47,52-53,81H,5,12-13,16,18,22,24-27,30-33H2,1-4,6-11H3,(H,65,75)(H,67,76)(H,68,77)(H,69,72)(H3,64,66,80)/b23-17+,35-19+/t38-,39+,43+,45+,46-,47+,52+,53+,60+,61-/m1/s1
• InChIKey: NKNQKJIXDNWBTH-JEQAZITKSA-N
• XLogP: 6.02
• TPSA: 306.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.74
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate (CID 159814722) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate is C=C(CBr)C(=O)NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccccc1C(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)CC(=O)O[C@@H](C2)[C@@H](C)[C@@H]2O[C@@]12C)C(C)C.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate?

The InChIKey is NKNQKJIXDNWBTH-JEQAZITKSA-N. The full InChI is InChI=1S/C61H84BrClN8O14/c1-34(2)52(69-48(72)24-13-12-16-25-65-54(75)37(5)33-62)56(77)68-43(22-18-26-66-59(64)80)55(76)67-42-21-15-14-20-41(42)57(78)70(9)39(7)58(79)84-47-30-49(73)71(10)44-29-40(28-36(4)51(44)63)27-35(3)19-17-23-46(82-11)61(81)31-45(83-50(74)32-61)38(6)53-60(47,8)85-53/h14-15,17,19-21,23,28-29,34,38-39,43,45-47,52-53,81H,5,12-13,16,18,22,24-27,30-33H2,1-4,6-11H3,(H,65,75)(H,67,76)(H,68,77)(H,69,72)(H3,64,66,80)/b23-17+,35-19+/t38-,39+,43+,45+,46-,47+,52+,53+,60+,61-/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate has a molecular weight of 1268.74 g/mol, XLogP of 6.02, 23 rotatable bonds, 7 hydrogen bond donors, and 14 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-20-methoxy-2,5,9,12,16-pentamethyl-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)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 159814722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).