(2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid

C62H96N5O30P — CID 46195343

About (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid

(2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid (PubChem CID 46195343) has the molecular formula C62H96N5O30P and a molecular weight of 1422.43 g/mol. Its IUPAC name is (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid
• PubChem CID: 46195343
• Molecular Formula: C62H96N5O30P
• Molecular Weight: 1422.43 g/mol
• Exact Mass: 1421.59
• IUPAC Name: (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid
• SMILES: C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\O[C@H](COP(=O)(O)O[C@H]1O[C@H](C(N)=O)[C@@](C)(O)[C@H](OC(N)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](C(=O)NC4=C(O)CCC4=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(=O)O
• InChI: InChI=1S/C62H96N5O30P/c1-28(2)14-13-16-29(3)17-18-30(4)21-23-61(8,9)22-12-11-15-31(5)26-87-38(55(81)82)27-88-98(85,86)97-59-50(51(96-60(64)83)62(10,84)52(95-59)53(63)79)94-57-41(66-33(7)71)42(74)47(36(24-68)90-57)91-56-40(65-32(6)70)43(75)48(37(25-69)89-56)92-58-46(78)44(76)45(77)49(93-58)54(80)67-39-34(72)19-20-35(39)73/h12,14,17,22,26,36-38,40-52,56-59,68-69,72,74-78,84H,4,11,13,15-16,18-21,23-25,27H2,1-3,5-10H3,(H2,63,79)(H2,64,83)(H,65,70)(H,66,71)(H,67,80)(H,81,82)(H,85,86)/b22-12+,29-17+,31-26-/t36-,37-,38-,40-,41-,42-,43-,44+,45-,46-,47-,48?,49+,50-,51-,52-,56+,57+,58-,59-,62+/m1/s1
• InChIKey: AUSZWQVZRKTWGU-OSDXOAGMSA-N
• XLogP: -0.92
• TPSA: 548.75 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.43
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid?

The IUPAC name of (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid (CID 46195343) is (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid.

What is the SMILES notation for (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid?

The canonical SMILES for (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid is C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\O[C@H](COP(=O)(O)O[C@H]1O[C@H](C(N)=O)[C@@](C)(O)[C@H](OC(N)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](C(=O)NC4=C(O)CCC4=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(=O)O.

What is the InChIKey of (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid?

The InChIKey is AUSZWQVZRKTWGU-OSDXOAGMSA-N. The full InChI is InChI=1S/C62H96N5O30P/c1-28(2)14-13-16-29(3)17-18-30(4)21-23-61(8,9)22-12-11-15-31(5)26-87-38(55(81)82)27-88-98(85,86)97-59-50(51(96-60(64)83)62(10,84)52(95-59)53(63)79)94-57-41(66-33(7)71)42(74)47(36(24-68)90-57)91-56-40(65-32(6)70)43(75)48(37(25-69)89-56)92-58-46(78)44(76)45(77)49(93-58)54(80)67-39-34(72)19-20-35(39)73/h12,14,17,22,26,36-38,40-52,56-59,68-69,72,74-78,84H,4,11,13,15-16,18-21,23-25,27H2,1-3,5-10H3,(H2,63,79)(H2,64,83)(H,65,70)(H,66,71)(H,67,80)(H,81,82)(H,85,86)/b22-12+,29-17+,31-26-/t36-,37-,38-,40-,41-,42-,43-,44+,45-,46-,47-,48?,49+,50-,51-,52-,56+,57+,58-,59-,62+/m1/s1.

What are the key properties of (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid?

(2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid has a molecular weight of 1422.43 g/mol, XLogP of -0.92, 34 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(1Z,5E,12E)-2,7,7,13,17-pentamethyl-10-methylideneoctadeca-1,5,12,16-tetraenoxy]propanoic acid is sourced from PubChem (CID 46195343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).