[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate

C67H93ClF3N5O15 — CID 161238706

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate (PubChem CID 161238706) has the molecular formula C67H93ClF3N5O15 and a molecular weight of 1300.95 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate
• PubChem CID: 161238706
• Molecular Formula: C67H93ClF3N5O15
• Molecular Weight: 1300.95 g/mol
• Exact Mass: 1299.63
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate
• SMILES: CCC(CC)C(=O)CCCCCCC(=O)C[C@H](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(OC)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(C(F)(F)F)c1)C(C)C
• InChI: InChI=1S/C67H93ClF3N5O15/c1-13-44(14-2)51(78)24-18-16-15-17-22-45(77)34-47(38(3)4)61(82)74-49(23-20-28-73-64(72)85)52(79)32-42-26-27-46(48(30-42)67(69,70)71)62(83)75(9)41(7)63(84)90-56-35-57(80)76(10)50-31-43(33-53(87-11)59(50)68)29-39(5)21-19-25-55(88-12)66(86)36-54(89-58(81)37-66)40(6)60-65(56,8)91-60/h19,21,25-27,30-31,33,38,40-41,44,47,49,54-56,60,86H,13-18,20,22-24,28-29,32,34-37H2,1-12H3,(H,74,82)(H3,72,73,85)/b25-19+,39-21+/t40-,41+,47+,49+,54+,55-,56+,60+,65+,66-/m1/s1
• InChIKey: BYORQNPQKWIUNJ-FRDBOHBPSA-N
• XLogP: 9.72
• TPSA: 279.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.95
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate (CID 161238706) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate is CCC(CC)C(=O)CCCCCCC(=O)C[C@H](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(OC)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(C(F)(F)F)c1)C(C)C.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate?

The InChIKey is BYORQNPQKWIUNJ-FRDBOHBPSA-N. The full InChI is InChI=1S/C67H93ClF3N5O15/c1-13-44(14-2)51(78)24-18-16-15-17-22-45(77)34-47(38(3)4)61(82)74-49(23-20-28-73-64(72)85)52(79)32-42-26-27-46(48(30-42)67(69,70)71)62(83)75(9)41(7)63(84)90-56-35-57(80)76(10)50-31-43(33-53(87-11)59(50)68)29-39(5)21-19-25-55(88-12)66(86)36-54(89-58(81)37-66)40(6)60-65(56,8)91-60/h19,21,25-27,30-31,33,38,40-41,44,47,49,54-56,60,86H,13-18,20,22-24,28-29,32,34-37H2,1-12H3,(H,74,82)(H3,72,73,85)/b25-19+,39-21+/t40-,41+,47+,49+,54+,55-,56+,60+,65+,66-/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate has a molecular weight of 1300.95 g/mol, XLogP of 9.72, 28 rotatable bonds, 4 hydrogen bond donors, and 15 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-12,20-dimethoxy-2,5,9,16-tetramethyl-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)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate is sourced from PubChem (CID 161238706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).