6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate

C160H208N24O42S4-2 — CID 157232729

IUPAC6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate
SMILESCC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)CCCSSC[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)CCC[S-].Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C[S-])C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C80H104N12O21S2.C42H62N8O16S.C38H44N4O5S/c1-8-55-45(2)58-41-63-66(49(6)93)47(4)60(86-63)39-59-46(3)56(70(88-59)68-69(79(104)105-7)73(97)67-48(5)61(89-71(67)68)40-62(55)85-58)19-17-54(95)12-10-38-114-115-44-64(78(102)103)87-65(96)21-23-107-25-27-109-29-31-111-33-35-113-37-36-112-34-32-110-30-28-108-26-24-106-22-9-11-53(94)18-20-57(77(100)101)90-75(98)50-13-15-51(16-14-50)82-42-52-43-83-74-72(84-52)76(99)92-80(81)91-74;43-42-49-37-36(39(54)50-42)46-31(27-45-37)26-44-30-5-3-29(4-6-30)38(53)48-33(40(55)56)8-7-32(51)2-1-10-59-12-14-61-16-18-63-20-22-65-24-25-66-23-21-64-19-17-62-15-13-60-11-9-35(52)47-34(28-67)41(57)58;1-8-23-17(2)25-16-30-31(21(6)43)19(4)27(40-30)14-26-18(3)24(12-11-22(44)10-9-13-48)35(41-26)33-34(38(46)47-7)37(45)32-20(5)28(42-36(32)33)15-29(23)39-25/h13-16,39-41,43,45-46,55-57,64,69,82,86,89H,8-12,17-38,42,44H2,1-7H3,(H,87,96)(H,90,98)(H,100,101)(H,102,103)(H3,81,83,91,92,99);3-6,27,33-34,44,67H,1-2,7-26,28H2,(H,47,52)(H,48,53)(H,55,56)(H,57,58)(H3,43,45,49,50,54);14-18,23-24,34,40,42,48H,8-13H2,1-7H3/p-2/b58-41-,59-39-,60-39-,61-40-,62-40-,63-41-,70-68-;;25-16-,26-14-,27-14-,28-15-,29-15-,30-16-,35-33-/t45-,46+,55-,56+,57+,64-,69?;33-,34+;17-,18+,23-,24+,34?/m101/s1
InChIKeyAUHBPQSXRHKPCH-IPBMPJCESA-L
MW3267.82 g/mol
LogP15.92
Rot. Bonds101

About 6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate

6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate (PubChem CID 157232729) has the molecular formula C160H208N24O42S4-2 and a molecular weight of 3267.82 g/mol. Its IUPAC name is 6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate.

Molecular Properties

Compound Name6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate
PubChem CID157232729
Molecular FormulaC160H208N24O42S4-2
Molecular Weight3267.82 g/mol
Exact Mass3265.38
IUPAC Name6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate
SMILESCC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)CCCSSC[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)CCC[S-].Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C[S-])C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C80H104N12O21S2.C42H62N8O16S.C38H44N4O5S/c1-8-55-45(2)58-41-63-66(49(6)93)47(4)60(86-63)39-59-46(3)56(70(88-59)68-69(79(104)105-7)73(97)67-48(5)61(89-71(67)68)40-62(55)85-58)19-17-54(95)12-10-38-114-115-44-64(78(102)103)87-65(96)21-23-107-25-27-109-29-31-111-33-35-113-37-36-112-34-32-110-30-28-108-26-24-106-22-9-11-53(94)18-20-57(77(100)101)90-75(98)50-13-15-51(16-14-50)82-42-52-43-83-74-72(84-52)76(99)92-80(81)91-74;43-42-49-37-36(39(54)50-42)46-31(27-45-37)26-44-30-5-3-29(4-6-30)38(53)48-33(40(55)56)8-7-32(51)2-1-10-59-12-14-61-16-18-63-20-22-65-24-25-66-23-21-64-19-17-62-15-13-60-11-9-35(52)47-34(28-67)41(57)58;1-8-23-17(2)25-16-30-31(21(6)43)19(4)27(40-30)14-26-18(3)24(12-11-22(44)10-9-13-48)35(41-26)33-34(38(46)47-7)37(45)32-20(5)28(42-36(32)33)15-29(23)39-25/h13-16,39-41,43,45-46,55-57,64,69,82,86,89H,8-12,17-38,42,44H2,1-7H3,(H,87,96)(H,90,98)(H,100,101)(H,102,103)(H3,81,83,91,92,99);3-6,27,33-34,44,67H,1-2,7-26,28H2,(H,47,52)(H,48,53)(H,55,56)(H,57,58)(H3,43,45,49,50,54);14-18,23-24,34,40,42,48H,8-13H2,1-7H3/p-2/b58-41-,59-39-,60-39-,61-40-,62-40-,63-41-,70-68-;;25-16-,26-14-,27-14-,28-15-,29-15-,30-16-,35-33-/t45-,46+,55-,56+,57+,64-,69?;33-,34+;17-,18+,23-,24+,34?/m101/s1
InChIKeyAUHBPQSXRHKPCH-IPBMPJCESA-L
XLogP15.92
TPSA936.32 Ų
H-Bond Donors18
H-Bond Acceptors56
Rotatable Bonds101
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003267.82
LogP ≤ 515.92
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate with MolForge

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Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate?
The IUPAC name of 6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate (CID 157232729) is 6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate.
What is the SMILES notation for 6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate?
The canonical SMILES for 6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate is CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)CCCSSC[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)CCC[S-].Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C[S-])C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate?
The InChIKey is AUHBPQSXRHKPCH-IPBMPJCESA-L. The full InChI is InChI=1S/C80H104N12O21S2.C42H62N8O16S.C38H44N4O5S/c1-8-55-45(2)58-41-63-66(49(6)93)47(4)60(86-63)39-59-46(3)56(70(88-59)68-69(79(104)105-7)73(97)67-48(5)61(89-71(67)68)40-62(55)85-58)19-17-54(95)12-10-38-114-115-44-64(78(102)103)87-65(96)21-23-107-25-27-109-29-31-111-33-35-113-37-36-112-34-32-110-30-28-108-26-24-106-22-9-11-53(94)18-20-57(77(100)101)90-75(98)50-13-15-51(16-14-50)82-42-52-43-83-74-72(84-52)76(99)92-80(81)91-74;43-42-49-37-36(39(54)50-42)46-31(27-45-37)26-44-30-5-3-29(4-6-30)38(53)48-33(40(55)56)8-7-32(51)2-1-10-59-12-14-61-16-18-63-20-22-65-24-25-66-23-21-64-19-17-62-15-13-60-11-9-35(52)47-34(28-67)41(57)58;1-8-23-17(2)25-16-30-31(21(6)43)19(4)27(40-30)14-26-18(3)24(12-11-22(44)10-9-13-48)35(41-26)33-34(38(46)47-7)37(45)32-20(5)28(42-36(32)33)15-29(23)39-25/h13-16,39-41,43,45-46,55-57,64,69,82,86,89H,8-12,17-38,42,44H2,1-7H3,(H,87,96)(H,90,98)(H,100,101)(H,102,103)(H3,81,83,91,92,99);3-6,27,33-34,44,67H,1-2,7-26,28H2,(H,47,52)(H,48,53)(H,55,56)(H,57,58)(H3,43,45,49,50,54);14-18,23-24,34,40,42,48H,8-13H2,1-7H3/p-2/b58-41-,59-39-,60-39-,61-40-,62-40-,63-41-,70-68-;;25-16-,26-14-,27-14-,28-15-,29-15-,30-16-,35-33-/t45-,46+,55-,56+,57+,64-,69?;33-,34+;17-,18+,23-,24+,34?/m101/s1.
What are the key properties of 6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate?
6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate has a molecular weight of 3267.82 g/mol, XLogP of 15.92, 101 rotatable bonds, 18 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexane-1-thiolate;(2S)-8-[2-[2-[2-[2-[2-[2-[2-[3-[[(1S)-2-[[6-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]-4-oxohexyl]disulfanyl]-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxy-3-oxopropane-1-thiolate is sourced from PubChem (CID 157232729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).