(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate

C127H165Cl2F3N12O34 — CID 159207263

IUPAC(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate
SMILESCO[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)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(=O)ON3C(=O)CCC3=O)C(C)C)cc2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.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)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(=O)ON3C(=O)CCC3=O)C(C)C)cc2C(F)(F)F)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2
InChIInChI=1S/C64H82ClF3N6O17.C63H83ClN6O17/c1-34(2)43(30-41(75)16-11-12-19-54(80)91-74-51(77)22-23-52(74)78)58(82)71-45(17-14-24-70-61(69)85)47(76)29-39-20-21-42(44(27-39)64(66,67)68)59(83)72(8)38(6)60(84)89-50-31-53(79)73(9)46-28-40(26-36(4)56(46)65)25-35(3)15-13-18-49(87-10)63(86)32-48(88-55(81)33-63)37(5)57-62(50,7)90-57;1-35(2)44(31-43(71)16-11-12-19-54(76)87-70-51(73)24-25-52(70)74)58(78)67-45(17-14-26-66-61(65)81)47(72)30-40-20-22-42(23-21-40)59(79)68(8)39(6)60(80)85-50-32-53(75)69(9)46-29-41(28-37(4)56(46)64)27-36(3)15-13-18-49(83-10)63(82)33-48(84-55(77)34-63)38(5)57-62(50,7)86-57/h13,15,18,20-21,26-28,34,37-38,43,45,48-50,57,86H,11-12,14,16-17,19,22-25,29-33H2,1-10H3,(H,71,82)(H3,69,70,85);13,15,18,20-23,28-29,35,38-39,44-45,48-50,57,82H,11-12,14,16-17,19,24-27,30-34H2,1-10H3,(H,67,78)(H3,65,66,81)/b18-13+,35-15+;18-13+,36-15+/t37-,38+,43+,45+,48+,49-,50+,57+,62+,63-;38-,39+,44+,45+,48+,49-,50+,57+,62+,63-/m11/s1
InChIKeyKQAQBAKUUOKNOY-RICCGCFASA-N
MW2531.67 g/mol
LogP12.66
Rot. Bonds46

About (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate

(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate (PubChem CID 159207263) has the molecular formula C127H165Cl2F3N12O34 and a molecular weight of 2531.67 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate
PubChem CID159207263
Molecular FormulaC127H165Cl2F3N12O34
Molecular Weight2531.67 g/mol
Exact Mass2529.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate
SMILESCO[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)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(=O)ON3C(=O)CCC3=O)C(C)C)cc2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.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)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(=O)ON3C(=O)CCC3=O)C(C)C)cc2C(F)(F)F)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2
InChIInChI=1S/C64H82ClF3N6O17.C63H83ClN6O17/c1-34(2)43(30-41(75)16-11-12-19-54(80)91-74-51(77)22-23-52(74)78)58(82)71-45(17-14-24-70-61(69)85)47(76)29-39-20-21-42(44(27-39)64(66,67)68)59(83)72(8)38(6)60(84)89-50-31-53(79)73(9)46-28-40(26-36(4)56(46)65)25-35(3)15-13-18-49(87-10)63(86)32-48(88-55(81)33-63)37(5)57-62(50,7)90-57;1-35(2)44(31-43(71)16-11-12-19-54(76)87-70-51(73)24-25-52(70)74)58(78)67-45(17-14-26-66-61(65)81)47(72)30-40-20-22-42(23-21-40)59(79)68(8)39(6)60(80)85-50-32-53(75)69(9)46-29-41(28-37(4)56(46)64)27-36(3)15-13-18-49(83-10)63(82)33-48(84-55(77)34-63)38(5)57-62(50,7)86-57/h13,15,18,20-21,26-28,34,37-38,43,45,48-50,57,86H,11-12,14,16-17,19,22-25,29-33H2,1-10H3,(H,71,82)(H3,69,70,85);13,15,18,20-23,28-29,35,38-39,44-45,48-50,57,82H,11-12,14,16-17,19,24-27,30-34H2,1-10H3,(H,67,78)(H3,65,66,81)/b18-13+,35-15+;18-13+,36-15+/t37-,38+,43+,45+,48+,49-,50+,57+,62+,63-;38-,39+,44+,45+,48+,49-,50+,57+,62+,63-/m11/s1
InChIKeyKQAQBAKUUOKNOY-RICCGCFASA-N
XLogP12.66
TPSA634.50 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds46
Heavy Atoms178
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002531.67
LogP ≤ 512.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate (CID 159207263) is (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate 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)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(=O)ON3C(=O)CCC3=O)C(C)C)cc2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.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)c2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(=O)ON3C(=O)CCC3=O)C(C)C)cc2C(F)(F)F)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate?
The InChIKey is KQAQBAKUUOKNOY-RICCGCFASA-N. The full InChI is InChI=1S/C64H82ClF3N6O17.C63H83ClN6O17/c1-34(2)43(30-41(75)16-11-12-19-54(80)91-74-51(77)22-23-52(74)78)58(82)71-45(17-14-24-70-61(69)85)47(76)29-39-20-21-42(44(27-39)64(66,67)68)59(83)72(8)38(6)60(84)89-50-31-53(79)73(9)46-28-40(26-36(4)56(46)65)25-35(3)15-13-18-49(87-10)63(86)32-48(88-55(81)33-63)37(5)57-62(50,7)90-57;1-35(2)44(31-43(71)16-11-12-19-54(76)87-70-51(73)24-25-52(70)74)58(78)67-45(17-14-26-66-61(65)81)47(72)30-40-20-22-42(23-21-40)59(79)68(8)39(6)60(80)85-50-32-53(75)69(9)46-29-41(28-37(4)56(46)64)27-36(3)15-13-18-49(83-10)63(82)33-48(84-55(77)34-63)38(5)57-62(50,7)86-57/h13,15,18,20-21,26-28,34,37-38,43,45,48-50,57,86H,11-12,14,16-17,19,22-25,29-33H2,1-10H3,(H,71,82)(H3,69,70,85);13,15,18,20-23,28-29,35,38-39,44-45,48-50,57,82H,11-12,14,16-17,19,24-27,30-34H2,1-10H3,(H,67,78)(H3,65,66,81)/b18-13+,35-15+;18-13+,36-15+/t37-,38+,43+,45+,48+,49-,50+,57+,62+,63-;38-,39+,44+,45+,48+,49-,50+,57+,62+,63-/m11/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate?
(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate has a molecular weight of 2531.67 g/mol, XLogP of 12.66, 46 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate;(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate is sourced from PubChem (CID 159207263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).