(2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid

C49H90N3O23P — CID 10260661

About (2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid

(2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid (PubChem CID 10260661) has the molecular formula C49H90N3O23P and a molecular weight of 1120.23 g/mol. Its IUPAC name is (2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid
• PubChem CID: 10260661
• Molecular Formula: C49H90N3O23P
• Molecular Weight: 1120.23 g/mol
• Exact Mass: 1119.57
• IUPAC Name: (2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid
• SMILES: CC(=O)N[C@H]1C(O[C@H]2[C@@H](OP(=O)(O)OC[C@@H](OCCC(C)CCCCC(C)(C)CCC(C)CCC(C)CCCC(C)C)C(=O)O)O[C@H](C(N)=O)[C@H](O)[C@@H]2OC(N)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C49H90N3O23P/c1-25(2)12-11-14-26(3)15-16-28(5)17-20-49(7,8)19-10-9-13-27(4)18-21-67-32(44(62)63)24-68-76(65,66)75-47-42(40(74-48(51)64)38(60)41(72-47)43(50)61)73-45-33(52-29(6)55)35(57)39(31(23-54)70-45)71-46-37(59)36(58)34(56)30(22-53)69-46/h25-28,30-42,45-47,53-54,56-60H,9-24H2,1-8H3,(H2,50,61)(H2,51,64)(H,52,55)(H,62,63)(H,65,66)/t26?,27?,28?,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40+,41+,42-,45?,46+,47-/m1/s1
• InChIKey: VLMFQEHJWLZYOC-FCKXCKJBSA-N
• XLogP: 1.05
• TPSA: 414.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.23
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid?

The IUPAC name of (2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid (CID 10260661) is (2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid.

What is the SMILES notation for (2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid?

The canonical SMILES for (2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid is CC(=O)N[C@H]1C(O[C@H]2[C@@H](OP(=O)(O)OC[C@@H](OCCC(C)CCCCC(C)(C)CCC(C)CCC(C)CCCC(C)C)C(=O)O)O[C@H](C(N)=O)[C@H](O)[C@@H]2OC(N)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of (2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid?

The InChIKey is VLMFQEHJWLZYOC-FCKXCKJBSA-N. The full InChI is InChI=1S/C49H90N3O23P/c1-25(2)12-11-14-26(3)15-16-28(5)17-20-49(7,8)19-10-9-13-27(4)18-21-67-32(44(62)63)24-68-76(65,66)75-47-42(40(74-48(51)64)38(60)41(72-47)43(50)61)73-45-33(52-29(6)55)35(57)39(31(23-54)70-45)71-46-37(59)36(58)34(56)30(22-53)69-46/h25-28,30-42,45-47,53-54,56-60H,9-24H2,1-8H3,(H2,50,61)(H2,51,64)(H,52,55)(H,62,63)(H,65,66)/t26?,27?,28?,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40+,41+,42-,45?,46+,47-/m1/s1.

What are the key properties of (2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid?

(2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid has a molecular weight of 1120.23 g/mol, XLogP of 1.05, 34 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid is sourced from PubChem (CID 10260661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).