(2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate

C38H61N2O22P-2 — CID 58292495

About (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate

(2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate (PubChem CID 58292495) has the molecular formula C38H61N2O22P-2 and a molecular weight of 928.87 g/mol. Its IUPAC name is (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate.

Molecular Properties

• Compound Name: (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate
• PubChem CID: 58292495
• Molecular Formula: C38H61N2O22P-2
• Molecular Weight: 928.87 g/mol
• Exact Mass: 928.35
• IUPAC Name: (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C\CO[C@@H](COP(=O)([O-])O[C@@H]1OC(C(N)=O)[C@H](O)[C@H](OC(N)=O)C1O[C@@H]1OC(CO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)[C@H](O)C1C)C(=O)[O-]
• InChI: InChI=1S/C38H63N2O22P/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-54-23(34(49)50)16-56-63(52,53)62-37-32(30(61-38(40)51)29(47)31(59-37)33(39)48)60-35-20(5)24(42)26(44)22(58-35)15-55-36-28(46)27(45)25(43)21(14-41)57-36/h8,10,12,20-32,35-37,41-47H,6-7,9,11,13-16H2,1-5H3,(H2,39,48)(H2,40,51)(H,49,50)(H,52,53)/p-2/b18-10+,19-12-/t20?,21?,22?,23-,24+,25-,26-,27-,28?,29+,30-,31?,32?,35-,36+,37-/m0/s1
• InChIKey: YGSNIMXVOHAHAA-VGSZSSCQSA-L
• XLogP: -3.64
• TPSA: 391.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.87
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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 (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate?

The IUPAC name of (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate (CID 58292495) is (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate.

What is the SMILES notation for (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate?

The canonical SMILES for (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate is CC(C)=CCC/C(C)=C/CC/C(C)=C\CO[C@@H](COP(=O)([O-])O[C@@H]1OC(C(N)=O)[C@H](O)[C@H](OC(N)=O)C1O[C@@H]1OC(CO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)[C@H](O)C1C)C(=O)[O-].

What is the InChIKey of (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate?

The InChIKey is YGSNIMXVOHAHAA-VGSZSSCQSA-L. The full InChI is InChI=1S/C38H63N2O22P/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-54-23(34(49)50)16-56-63(52,53)62-37-32(30(61-38(40)51)29(47)31(59-37)33(39)48)60-35-20(5)24(42)26(44)22(58-35)15-55-36-28(46)27(45)25(43)21(14-41)57-36/h8,10,12,20-32,35-37,41-47H,6-7,9,11,13-16H2,1-5H3,(H2,39,48)(H2,40,51)(H,49,50)(H,52,53)/p-2/b18-10+,19-12-/t20?,21?,22?,23-,24+,25-,26-,27-,28?,29+,30-,31?,32?,35-,36+,37-/m0/s1.

What are the key properties of (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate?

(2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate has a molecular weight of 928.87 g/mol, XLogP of -3.64, 23 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-4,5-dihydroxy-3-methyl-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate is sourced from PubChem (CID 58292495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).