[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate

C66H90ClN9O19S — CID 167625640

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate (PubChem CID 167625640) has the molecular formula C66H90ClN9O19S and a molecular weight of 1381.01 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate
• PubChem CID: 167625640
• Molecular Formula: C66H90ClN9O19S
• Molecular Weight: 1381.01 g/mol
• Exact Mass: 1379.58
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate
• SMILES: CNC(=O)c1cc(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)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)ccc1CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=S)NCCOCCOCCC(=O)ON1C(=O)CCC1=O)C(C)C
• InChI: InChI=1S/C66H90ClN9O19S/c1-36(2)44(33-52(96)70-23-25-91-27-26-90-24-21-56(81)95-76-53(78)19-20-54(76)79)60(83)72-46(15-13-22-71-63(68)86)48(77)32-42-17-18-43(31-45(42)59(82)69-8)61(84)74(9)40(6)62(85)93-51-34-55(80)75(10)47-30-41(29-38(4)57(47)67)28-37(3)14-12-16-50(89-11)66(88)35-49(92-64(87)73-66)39(5)58-65(51,7)94-58/h12,14,16-18,29-31,36,39-40,44,46,49-51,58,88H,13,15,19-28,32-35H2,1-11H3,(H,69,82)(H,70,96)(H,72,83)(H,73,87)(H3,68,71,86)/b16-12+,37-14+/t39-,40+,44+,46+,49+,50-,51+,58+,65+,66+/m1/s1
• InChIKey: SKJDIAMYELAPDS-XKYDGFAUSA-N
• XLogP: 4.14
• TPSA: 371.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.01
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate (CID 167625640) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate is CNC(=O)c1cc(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)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)ccc1CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=S)NCCOCCOCCC(=O)ON1C(=O)CCC1=O)C(C)C.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate?

The InChIKey is SKJDIAMYELAPDS-XKYDGFAUSA-N. The full InChI is InChI=1S/C66H90ClN9O19S/c1-36(2)44(33-52(96)70-23-25-91-27-26-90-24-21-56(81)95-76-53(78)19-20-54(76)79)60(83)72-46(15-13-22-71-63(68)86)48(77)32-42-17-18-43(31-45(42)59(82)69-8)61(84)74(9)40(6)62(85)93-51-34-55(80)75(10)47-30-41(29-38(4)57(47)67)28-37(3)14-12-16-50(89-11)66(88)35-49(92-64(87)73-66)39(5)58-65(51,7)94-58/h12,14,16-18,29-31,36,39-40,44,46,49-51,58,88H,13,15,19-28,32-35H2,1-11H3,(H,69,82)(H,70,96)(H,72,83)(H,73,87)(H3,68,71,86)/b16-12+,37-14+/t39-,40+,44+,46+,49+,50-,51+,58+,65+,66+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate has a molecular weight of 1381.01 g/mol, XLogP of 4.14, 28 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-4-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylamino]-2-propan-2-yl-4-sulfanylidenebutanoyl]amino]-2-oxohexyl]-3-(methylcarbamoyl)benzoyl]-methylamino]propanoate is sourced from PubChem (CID 167625640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).