[(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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-methylamino]propanoate

C64H86BrCl2N5O14 — CID 157355396

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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-methylamino]propanoate (PubChem CID 157355396) has the molecular formula C64H86BrCl2N5O14 and a molecular weight of 1300.22 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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-methylamino]propanoate
• PubChem CID: 157355396
• Molecular Formula: C64H86BrCl2N5O14
• Molecular Weight: 1300.22 g/mol
• Exact Mass: 1297.47
• 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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-methylamino]propanoate
• SMILES: C=C(CBr)C(=O)CCCCCCC(=O)CC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(C(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)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(Cl)c1)C(C)C
• InChI: InChI=1S/C64H86BrCl2N5O14/c1-36(2)46(31-44(73)19-14-12-13-15-21-50(74)39(5)35-65)59(78)70-48(20-17-25-69-62(68)81)51(75)30-42-23-24-45(47(66)28-42)60(79)71(9)41(7)61(80)85-54-32-55(76)72(10)49-29-43(27-38(4)57(49)67)26-37(3)18-16-22-53(83-11)64(82)33-52(84-56(77)34-64)40(6)58-63(54,8)86-58/h16,18,22-24,27-29,36,40-41,46,48,52-54,58,82H,5,12-15,17,19-21,25-26,30-35H2,1-4,6-11H3,(H,70,78)(H3,68,69,81)/b22-16+,37-18+/t40-,41+,46?,48+,52+,53-,54+,58+,63+,64-/m1/s1
• InChIKey: CEZRCDKUPAOWAB-RPRWOHTHSA-N
• XLogP: 9.17
• TPSA: 270.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.22
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	4
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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-methylamino]propanoate (CID 157355396) 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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-methylamino]propanoate is C=C(CBr)C(=O)CCCCCCC(=O)CC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(C(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)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(Cl)c1)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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-methylamino]propanoate?

The InChIKey is CEZRCDKUPAOWAB-RPRWOHTHSA-N. The full InChI is InChI=1S/C64H86BrCl2N5O14/c1-36(2)46(31-44(73)19-14-12-13-15-21-50(74)39(5)35-65)59(78)70-48(20-17-25-69-62(68)81)51(75)30-42-23-24-45(47(66)28-42)60(79)71(9)41(7)61(80)85-54-32-55(76)72(10)49-29-43(27-38(4)57(49)67)26-37(3)18-16-22-53(83-11)64(82)33-52(84-56(77)34-64)40(6)58-63(54,8)86-58/h16,18,22-24,27-29,36,40-41,46,48,52-54,58,82H,5,12-15,17,19-21,25-26,30-35H2,1-4,6-11H3,(H,70,78)(H3,68,69,81)/b22-16+,37-18+/t40-,41+,46?,48+,52+,53-,54+,58+,63+,64-/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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-methylamino]propanoate has a molecular weight of 1300.22 g/mol, XLogP of 9.17, 26 rotatable bonds, 4 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-[[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorobenzoyl]-methylamino]propanoate is sourced from PubChem (CID 157355396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).