[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid

C123H161Cl2N15O33S8 — CID 163518840

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCCCNC(=O)c3cnc(NC(=O)CCSC)c(CC(=O)C4SCSC4C(=O)O)c3)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCCCNC(=O)c3cnc(NC(=O)CCSC)c(N4C(=O)C5SCSC5C4=O)c3)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C62H82ClN7O17S4.C61H79ClN8O16S4/c1-33-15-14-16-44(84-10)62(82)30-42(85-59(81)67-62)34(2)53-61(6,87-53)45(29-48(74)69(8)39-24-36(23-33)25-41(83-9)50(39)63)86-58(80)35(3)68(7)47(73)17-19-60(4,5)91-43-28-49(75)70(56(43)77)21-13-12-20-64-55(76)38-26-37(54(65-31-38)66-46(72)18-22-88-11)27-40(71)51-52(57(78)79)90-32-89-51;1-32-15-14-16-42(83-10)61(81)29-40(84-58(80)66-61)33(2)51-60(6,86-51)43(28-46(73)68(8)37-24-35(23-32)25-39(82-9)48(37)62)85-57(79)34(3)67(7)45(72)17-19-59(4,5)90-41-27-47(74)69(54(41)76)21-13-12-20-63-53(75)36-26-38(52(64-30-36)65-44(71)18-22-87-11)70-55(77)49-50(56(70)78)89-31-88-49/h14-16,24-26,31,34-35,42-45,51-53,82H,12-13,17-23,27-30,32H2,1-11H3,(H,64,76)(H,67,81)(H,78,79)(H,65,66,72);14-16,24-26,30,33-34,40-43,49-51,81H,12-13,17-23,27-29,31H2,1-11H3,(H,63,75)(H,66,80)(H,64,65,71)/b16-14+,33-15+;16-14+,32-15+/t34-,35+,42+,43?,44-,45+,51?,52?,53+,61+,62+;33-,34+,40+,41?,42-,43+,49?,50?,51+,60+,61+/m11/s1
InChIKeyDJAXFYIEJWWJLJ-AFDHICCCSA-N
MW2705.15 g/mol
LogP12.88
Rot. Bonds45

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid (PubChem CID 163518840) has the molecular formula C123H161Cl2N15O33S8 and a molecular weight of 2705.15 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid
PubChem CID163518840
Molecular FormulaC123H161Cl2N15O33S8
Molecular Weight2705.15 g/mol
Exact Mass2701.85
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCCCNC(=O)c3cnc(NC(=O)CCSC)c(CC(=O)C4SCSC4C(=O)O)c3)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCCCNC(=O)c3cnc(NC(=O)CCSC)c(N4C(=O)C5SCSC5C4=O)c3)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C62H82ClN7O17S4.C61H79ClN8O16S4/c1-33-15-14-16-44(84-10)62(82)30-42(85-59(81)67-62)34(2)53-61(6,87-53)45(29-48(74)69(8)39-24-36(23-33)25-41(83-9)50(39)63)86-58(80)35(3)68(7)47(73)17-19-60(4,5)91-43-28-49(75)70(56(43)77)21-13-12-20-64-55(76)38-26-37(54(65-31-38)66-46(72)18-22-88-11)27-40(71)51-52(57(78)79)90-32-89-51;1-32-15-14-16-42(83-10)61(81)29-40(84-58(80)66-61)33(2)51-60(6,86-51)43(28-46(73)68(8)37-24-35(23-32)25-39(82-9)48(37)62)85-57(79)34(3)67(7)45(72)17-19-59(4,5)90-41-27-47(74)69(54(41)76)21-13-12-20-63-53(75)36-26-38(52(64-30-36)65-44(71)18-22-87-11)70-55(77)49-50(56(70)78)89-31-88-49/h14-16,24-26,31,34-35,42-45,51-53,82H,12-13,17-23,27-30,32H2,1-11H3,(H,64,76)(H,67,81)(H,78,79)(H,65,66,72);14-16,24-26,30,33-34,40-43,49-51,81H,12-13,17-23,27-29,31H2,1-11H3,(H,63,75)(H,66,80)(H,64,65,71)/b16-14+,33-15+;16-14+,32-15+/t34-,35+,42+,43?,44-,45+,51?,52?,53+,61+,62+;33-,34+,40+,41?,42-,43+,49?,50?,51+,60+,61+/m11/s1
InChIKeyDJAXFYIEJWWJLJ-AFDHICCCSA-N
XLogP12.88
TPSA621.63 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds45
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002705.15
LogP ≤ 512.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

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 [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid (CID 163518840) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCCCNC(=O)c3cnc(NC(=O)CCSC)c(CC(=O)C4SCSC4C(=O)O)c3)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCCCNC(=O)c3cnc(NC(=O)CCSC)c(N4C(=O)C5SCSC5C4=O)c3)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid?
The InChIKey is DJAXFYIEJWWJLJ-AFDHICCCSA-N. The full InChI is InChI=1S/C62H82ClN7O17S4.C61H79ClN8O16S4/c1-33-15-14-16-44(84-10)62(82)30-42(85-59(81)67-62)34(2)53-61(6,87-53)45(29-48(74)69(8)39-24-36(23-33)25-41(83-9)50(39)63)86-58(80)35(3)68(7)47(73)17-19-60(4,5)91-43-28-49(75)70(56(43)77)21-13-12-20-64-55(76)38-26-37(54(65-31-38)66-46(72)18-22-88-11)27-40(71)51-52(57(78)79)90-32-89-51;1-32-15-14-16-42(83-10)61(81)29-40(84-58(80)66-61)33(2)51-60(6,86-51)43(28-46(73)68(8)37-24-35(23-32)25-39(82-9)48(37)62)85-57(79)34(3)67(7)45(72)17-19-59(4,5)90-41-27-47(74)69(54(41)76)21-13-12-20-63-53(75)36-26-38(52(64-30-36)65-44(71)18-22-87-11)70-55(77)49-50(56(70)78)89-31-88-49/h14-16,24-26,31,34-35,42-45,51-53,82H,12-13,17-23,27-30,32H2,1-11H3,(H,64,76)(H,67,81)(H,78,79)(H,65,66,72);14-16,24-26,30,33-34,40-43,49-51,81H,12-13,17-23,27-29,31H2,1-11H3,(H,63,75)(H,66,80)(H,64,65,71)/b16-14+,33-15+;16-14+,32-15+/t34-,35+,42+,43?,44-,45+,51?,52?,53+,61+,62+;33-,34+,40+,41?,42-,43+,49?,50?,51+,60+,61+/m11/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid?
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid has a molecular weight of 2705.15 g/mol, XLogP of 12.88, 45 rotatable bonds, 9 hydrogen bond donors, and 42 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-12,20-dimethoxy-2,5,9,16-tetramethyl-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-[1-[4-[[5-(4,6-dioxo-3a,6a-dihydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl)-6-(3-methylsulfanylpropanoylamino)pyridine-3-carbonyl]amino]butyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate;5-[2-[5-[4-[3-[5-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butylcarbamoyl]-2-(3-methylsulfanylpropanoylamino)-3-pyridinyl]acetyl]-1,3-dithiolane-4-carboxylic acid is sourced from PubChem (CID 163518840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).