N-[[4-[(E)-2-[(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,23R,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-(methylsulfanylmethyl)-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

C76H125N4O42PS3 — CID 58320346

About N-[[4-[(E)-2-[(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,23R,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-(methylsulfanylmethyl)-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-[(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,23R,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-(methylsulfanylmethyl)-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 58320346) has the molecular formula C76H125N4O42PS3 and a molecular weight of 1894.00 g/mol. Its IUPAC name is N-[[4-[(E)-2-[(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,23R,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-(methylsulfanylmethyl)-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-[(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,23R,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-(methylsulfanylmethyl)-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: 58320346
• Molecular Formula: C76H125N4O42PS3
• Molecular Weight: 1894.00 g/mol
• Exact Mass: 1892.67
• IUPAC Name: N-[[4-[(E)-2-[(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,23R,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-(methylsulfanylmethyl)-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(CSC)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)C2CC3O[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/C76H125N4O42PS3/c1-27-10-9-11-76(6)41(122-76)15-32(107-43(87)16-40(86)75(4,5)66(103)29(3)44(27)88)28(2)14-30-23-126-42(80-30)17-79-123(105,106)13-12-78-67(104)31(77-7)24-125-26-39-65-51(95)58(102)74(114-39)119-63-37(22-85)110-70(54(98)47(63)91)115-59-33(18-81)108-68(52(96)45(59)89)116-60-34(19-82)111-71(55(99)48(60)92)120-64-38(25-124-8)113-73(57(101)50(64)94)118-62-36(21-84)109-69(53(97)46(62)90)117-61-35(20-83)112-72(121-65)56(100)49(61)93/h14,23,27,29,31-41,44-65,68-74,77,81-86,88-102H,9-13,15-22,24-26H2,1-8H3,(H,78,104)(H2,79,105,106)/b28-14+/t27-,29+,31+,32?,33?,34?,35?,36?,37?,38?,39?,40-,41?,44-,45+,46+,47+,48+,49+,50+,51+,52?,53?,54?,55?,56?,57?,58?,59-,60-,61-,62-,63-,64-,65-,68-,69+,70-,71-,72+,73-,74+,76+/m0/s1
• InChIKey: HPJDARRMDFXSAU-ABHDQZEOSA-N
• XLogP: -9.96
• TPSA: 713.30 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 46
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.00
LogP ≤ 5	-9.96
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	46

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-[(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,23R,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-(methylsulfanylmethyl)-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-[(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,23R,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-(methylsulfanylmethyl)-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 58320346) is N-[[4-[(E)-2-[(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,23R,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-(methylsulfanylmethyl)-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-[(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,23R,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-(methylsulfanylmethyl)-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-[(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,23R,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-(methylsulfanylmethyl)-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(CSC)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)C2CC3O[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-[(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,23R,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-(methylsulfanylmethyl)-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 HPJDARRMDFXSAU-ABHDQZEOSA-N. The full InChI is InChI=1S/C76H125N4O42PS3/c1-27-10-9-11-76(6)41(122-76)15-32(107-43(87)16-40(86)75(4,5)66(103)29(3)44(27)88)28(2)14-30-23-126-42(80-30)17-79-123(105,106)13-12-78-67(104)31(77-7)24-125-26-39-65-51(95)58(102)74(114-39)119-63-37(22-85)110-70(54(98)47(63)91)115-59-33(18-81)108-68(52(96)45(59)89)116-60-34(19-82)111-71(55(99)48(60)92)120-64-38(25-124-8)113-73(57(101)50(64)94)118-62-36(21-84)109-69(53(97)46(62)90)117-61-35(20-83)112-72(121-65)56(100)49(61)93/h14,23,27,29,31-41,44-65,68-74,77,81-86,88-102H,9-13,15-22,24-26H2,1-8H3,(H,78,104)(H2,79,105,106)/b28-14+/t27-,29+,31+,32?,33?,34?,35?,36?,37?,38?,39?,40-,41?,44-,45+,46+,47+,48+,49+,50+,51+,52?,53?,54?,55?,56?,57?,58?,59-,60-,61-,62-,63-,64-,65-,68-,69+,70-,71-,72+,73-,74+,76+/m0/s1.

What are the key properties of N-[[4-[(E)-2-[(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,23R,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-(methylsulfanylmethyl)-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-[(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,23R,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-(methylsulfanylmethyl)-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 1894.00 g/mol, XLogP of -9.96, 21 rotatable bonds, 25 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(E)-2-[(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,23R,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-(methylsulfanylmethyl)-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 58320346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).