(2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid

C33H54N3O18P — CID 123219240

About (2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid

(2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid (PubChem CID 123219240) has the molecular formula C33H54N3O18P and a molecular weight of 811.77 g/mol. Its IUPAC name is (2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid
• PubChem CID: 123219240
• Molecular Formula: C33H54N3O18P
• Molecular Weight: 811.77 g/mol
• Exact Mass: 811.31
• IUPAC Name: (2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid
• SMILES: CC(=O)NC1[C@H](O[C@@H]2C(OP(=O)(O)OC[C@@H](OCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O)OC(C(N)=O)C(O)[C@@H]2OC(N)=O)OC(CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C33H54N3O18P/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-48-21(30(43)44)15-49-55(46,47)54-32-28(26(53-33(35)45)25(41)27(51-32)29(34)42)52-31-22(36-19(5)38)24(40)23(39)20(14-37)50-31/h8,10,12,20-28,31-32,37,39-41H,6-7,9,11,13-15H2,1-5H3,(H2,34,42)(H2,35,45)(H,36,38)(H,43,44)(H,46,47)/t20?,21-,22?,23-,24-,25?,26+,27?,28+,31+,32?/m1/s1
• InChIKey: SIVYSFSAYWCSLH-YXQDAZKESA-N
• XLogP: -0.63
• TPSA: 335.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.77
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid?

The IUPAC name of (2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid (CID 123219240) is (2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid.

What is the SMILES notation for (2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid?

The canonical SMILES for (2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid is CC(=O)NC1[C@H](O[C@@H]2C(OP(=O)(O)OC[C@@H](OCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O)OC(C(N)=O)C(O)[C@@H]2OC(N)=O)OC(CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid?

The InChIKey is SIVYSFSAYWCSLH-YXQDAZKESA-N. The full InChI is InChI=1S/C33H54N3O18P/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-48-21(30(43)44)15-49-55(46,47)54-32-28(26(53-33(35)45)25(41)27(51-32)29(34)42)52-31-22(36-19(5)38)24(40)23(39)20(14-37)50-31/h8,10,12,20-28,31-32,37,39-41H,6-7,9,11,13-15H2,1-5H3,(H2,34,42)(H2,35,45)(H,36,38)(H,43,44)(H,46,47)/t20?,21-,22?,23-,24-,25?,26+,27?,28+,31+,32?/m1/s1.

What are the key properties of (2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid?

(2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid has a molecular weight of 811.77 g/mol, XLogP of -0.63, 21 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid is sourced from PubChem (CID 123219240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).