N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid

C75H123N4O42PS2 — CID 58537080

About N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid

N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid (PubChem CID 58537080) has the molecular formula C75H123N4O42PS2 and a molecular weight of 1847.90 g/mol. Its IUPAC name is N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid.

Molecular Properties

• Compound Name: N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid
• PubChem CID: 58537080
• Molecular Formula: C75H123N4O42PS2
• Molecular Weight: 1847.90 g/mol
• Exact Mass: 1846.68
• IUPAC Name: N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid
• SMILES: CN[C@H](CSCC1O[C@@H]2O[C@H]3C(CO)O[C@@H](O[C@H]4C(CO)O[C@@H](O[C@H]5C(CO)O[C@@H](O[C@H]6C(C)O[C@@H](O[C@H]7C(CO)O[C@H](O[C@H]8C(CO)O[C@H](O[C@@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCP(=O)(O)NCc1nc(/C=C(\C)[C@@H]2CC3O[C@]3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
• InChI: InChI=1S/C75H123N4O42PS2/c1-26-10-9-11-75(7)40(121-75)15-32(107-42(86)16-39(85)74(5,6)65(102)28(3)43(26)87)27(2)14-30-23-124-41(79-30)17-78-122(104,105)13-12-77-66(103)31(76-8)24-123-25-38-64-50(94)57(101)73(113-38)119-63-37(22-84)111-71(55(99)48(63)92)117-61-35(20-82)110-70(54(98)47(61)91)116-60-34(19-81)108-68(52(96)45(60)89)114-58-29(4)106-67(51(95)44(58)88)115-59-33(18-80)109-69(53(97)46(59)90)118-62-36(21-83)112-72(120-64)56(100)49(62)93/h14,23,26,28-29,31-40,43-64,67-73,76,80-85,87-101H,9-13,15-22,24-25H2,1-8H3,(H,77,103)(H2,78,104,105)/b27-14+/t26-,28+,29?,31+,32-,33?,34?,35?,36?,37?,38?,39-,40?,43-,44+,45+,46+,47+,48+,49+,50+,51?,52?,53?,54?,55?,56?,57?,58-,59-,60-,61-,62-,63-,64-,67-,68-,69+,70-,71-,72+,73+,75+/m0/s1
• InChIKey: NWVRZUDQJHIUAN-JPNSEYQTSA-N
• XLogP: -10.30
• TPSA: 713.30 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 45
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1847.90
LogP ≤ 5	-10.30
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid?

The IUPAC name of N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid (CID 58537080) is N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid.

What is the SMILES notation for N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid?

The canonical SMILES for N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid is CN[C@H](CSCC1O[C@@H]2O[C@H]3C(CO)O[C@@H](O[C@H]4C(CO)O[C@@H](O[C@H]5C(CO)O[C@@H](O[C@H]6C(C)O[C@@H](O[C@H]7C(CO)O[C@H](O[C@H]8C(CO)O[C@H](O[C@@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCP(=O)(O)NCc1nc(/C=C(\C)[C@@H]2CC3O[C@]3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1.

What is the InChIKey of N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid?

The InChIKey is NWVRZUDQJHIUAN-JPNSEYQTSA-N. The full InChI is InChI=1S/C75H123N4O42PS2/c1-26-10-9-11-75(7)40(121-75)15-32(107-42(86)16-39(85)74(5,6)65(102)28(3)43(26)87)27(2)14-30-23-124-41(79-30)17-78-122(104,105)13-12-77-66(103)31(76-8)24-123-25-38-64-50(94)57(101)73(113-38)119-63-37(22-84)111-71(55(99)48(63)92)117-61-35(20-82)110-70(54(98)47(61)91)116-60-34(19-81)108-68(52(96)45(60)89)114-58-29(4)106-67(51(95)44(58)88)115-59-33(18-80)109-69(53(97)46(59)90)118-62-36(21-83)112-72(120-64)56(100)49(62)93/h14,23,26,28-29,31-40,43-64,67-73,76,80-85,87-101H,9-13,15-22,24-25H2,1-8H3,(H,77,103)(H2,78,104,105)/b27-14+/t26-,28+,29?,31+,32-,33?,34?,35?,36?,37?,38?,39-,40?,43-,44+,45+,46+,47+,48+,49+,50+,51?,52?,53?,54?,55?,56?,57?,58-,59-,60-,61-,62-,63-,64-,67-,68-,69+,70-,71-,72+,73+,75+/m0/s1.

What are the key properties of N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid?

N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid has a molecular weight of 1847.90 g/mol, XLogP of -10.30, 19 rotatable bonds, 25 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(E)-2-[(3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]-[2-[[(2S)-2-(methylamino)-3-[[(1R,3S,6R,8S,11R,13R,16R,18R,21R,23S,26R,28S,31R,33S,36R,38R,40R,42R,44R,46R,48R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoyl]amino]ethyl]phosphonamidic acid is sourced from PubChem (CID 58537080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).