[(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-[[2-[(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]quinoline-6-carbonyl]-methylamino]propanoate

C67H88ClN9O18S — CID 167545633

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-[[2-[(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]quinoline-6-carbonyl]-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-[[2-[(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]quinoline-6-carbonyl]-methylamino]propanoate (PubChem CID 167545633) has the molecular formula C67H88ClN9O18S and a molecular weight of 1375.01 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-[[2-[(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]quinoline-6-carbonyl]-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-[[2-[(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]quinoline-6-carbonyl]-methylamino]propanoate
• PubChem CID: 167545633
• Molecular Formula: C67H88ClN9O18S
• Molecular Weight: 1375.01 g/mol
• Exact Mass: 1373.57
• 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-[[2-[(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]quinoline-6-carbonyl]-methylamino]propanoate
• SMILES: CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc3nc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=S)NCCOCCOCCC(=O)ON4C(=O)CCC4=O)C(C)C)ccc3c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
• InChI: InChI=1S/C67H88ClN9O18S/c1-37(2)46(34-54(96)70-24-26-91-28-27-90-25-22-58(82)95-77-55(79)20-21-56(77)80)61(83)73-48(14-12-23-71-64(69)86)50(78)33-45-18-16-43-32-44(17-19-47(43)72-45)62(84)75(8)41(6)63(85)93-53-35-57(81)76(9)49-31-42(30-39(4)59(49)68)29-38(3)13-11-15-52(89-10)67(88)36-51(92-65(87)74-67)40(5)60-66(53,7)94-60/h11,13,15-19,30-32,37,40-41,46,48,51-53,60,88H,12,14,20-29,33-36H2,1-10H3,(H,70,96)(H,73,83)(H,74,87)(H3,69,71,86)/b15-11+,38-13+/t40-,41+,46+,48+,51+,52-,53+,60+,66+,67+/m1/s1
• InChIKey: IFHFRQKHKVOPAR-CXXJHJPNSA-N
• XLogP: 5.33
• TPSA: 355.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1375.01
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	6
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-[[2-[(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]quinoline-6-carbonyl]-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-[[2-[(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]quinoline-6-carbonyl]-methylamino]propanoate (CID 167545633) 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-[[2-[(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]quinoline-6-carbonyl]-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-[[2-[(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]quinoline-6-carbonyl]-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-[[2-[(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]quinoline-6-carbonyl]-methylamino]propanoate is CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc3nc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=S)NCCOCCOCCC(=O)ON4C(=O)CCC4=O)C(C)C)ccc3c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.

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-[[2-[(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]quinoline-6-carbonyl]-methylamino]propanoate?

The InChIKey is IFHFRQKHKVOPAR-CXXJHJPNSA-N. The full InChI is InChI=1S/C67H88ClN9O18S/c1-37(2)46(34-54(96)70-24-26-91-28-27-90-25-22-58(82)95-77-55(79)20-21-56(77)80)61(83)73-48(14-12-23-71-64(69)86)50(78)33-45-18-16-43-32-44(17-19-47(43)72-45)62(84)75(8)41(6)63(85)93-53-35-57(81)76(9)49-31-42(30-39(4)59(49)68)29-38(3)13-11-15-52(89-10)67(88)36-51(92-65(87)74-67)40(5)60-66(53,7)94-60/h11,13,15-19,30-32,37,40-41,46,48,51-53,60,88H,12,14,20-29,33-36H2,1-10H3,(H,70,96)(H,73,83)(H,74,87)(H3,69,71,86)/b15-11+,38-13+/t40-,41+,46+,48+,51+,52-,53+,60+,66+,67+/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-[[2-[(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]quinoline-6-carbonyl]-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-[[2-[(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]quinoline-6-carbonyl]-methylamino]propanoate has a molecular weight of 1375.01 g/mol, XLogP of 5.33, 27 rotatable bonds, 6 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-[[2-[(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]quinoline-6-carbonyl]-methylamino]propanoate is sourced from PubChem (CID 167545633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).