[(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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-methylamino]propanoate

C66H84ClN7O14S — CID 161357931

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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-methylamino]propanoate (PubChem CID 161357931) has the molecular formula C66H84ClN7O14S and a molecular weight of 1266.95 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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-methylamino]propanoate
• PubChem CID: 161357931
• Molecular Formula: C66H84ClN7O14S
• Molecular Weight: 1266.95 g/mol
• Exact Mass: 1265.55
• 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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]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)CCCCCN4C(=O)C=CC4=O)C(C)C)ccc3c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2
• InChI: InChI=1S/C66H84ClN7O14S/c1-37(2)47(33-46(89)17-12-11-13-27-74-55(76)24-25-56(74)77)61(80)71-49(18-15-26-69-64(68)83)51(75)32-45-22-20-43-31-44(21-23-48(43)70-45)62(81)72(8)41(6)63(82)87-54-34-57(78)73(9)50-30-42(29-39(4)59(50)67)28-38(3)16-14-19-53(85-10)66(84)35-52(86-58(79)36-66)40(5)60-65(54,7)88-60/h14,16,19-25,29-31,37,40-41,47,49,52-54,60,84H,11-13,15,17-18,26-28,32-36H2,1-10H3,(H,71,80)(H3,68,69,83)/b19-14+,38-16+/t40-,41+,47+,49+,52+,53-,54+,60+,65+,66-/m1/s1
• InChIKey: BNSJXMZTCXJEIG-SSUWLJTGSA-N
• XLogP: 7.49
• TPSA: 286.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.95
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'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,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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-methylamino]propanoate (CID 161357931) 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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]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)CCCCCN4C(=O)C=CC4=O)C(C)C)ccc3c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.

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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-methylamino]propanoate?

The InChIKey is BNSJXMZTCXJEIG-SSUWLJTGSA-N. The full InChI is InChI=1S/C66H84ClN7O14S/c1-37(2)47(33-46(89)17-12-11-13-27-74-55(76)24-25-56(74)77)61(80)71-49(18-15-26-69-64(68)83)51(75)32-45-22-20-43-31-44(21-23-48(43)70-45)62(81)72(8)41(6)63(82)87-54-34-57(78)73(9)50-30-42(29-39(4)59(50)67)28-38(3)16-14-19-53(85-10)66(84)35-52(86-58(79)36-66)40(5)60-65(54,7)88-60/h14,16,19-25,29-31,37,40-41,47,49,52-54,60,84H,11-13,15,17-18,26-28,32-36H2,1-10H3,(H,71,80)(H3,68,69,83)/b19-14+,38-16+/t40-,41+,47+,49+,52+,53-,54+,60+,65+,66-/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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-methylamino]propanoate has a molecular weight of 1266.95 g/mol, XLogP of 7.49, 23 rotatable bonds, 4 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-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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-2-propan-2-yl-4-sulfanylidenenonanoyl]amino]-2-oxohexyl]quinoline-6-carbonyl]-methylamino]propanoate is sourced from PubChem (CID 161357931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).