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

C39H63N2O21P-2 — CID 58292511

About (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-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)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate (PubChem CID 58292511) has the molecular formula C39H63N2O21P-2 and a molecular weight of 926.90 g/mol. Its IUPAC name is (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-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)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate
• PubChem CID: 58292511
• Molecular Formula: C39H63N2O21P-2
• Molecular Weight: 926.90 g/mol
• Exact Mass: 926.37
• IUPAC Name: (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-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](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)[C@H](O)C1C)C(=O)[O-]
• InChI: InChI=1S/C39H65N2O21P/c1-18(2)9-7-10-19(3)11-8-12-20(4)13-14-54-25(35(49)50)17-55-63(52,53)62-38-33(31(61-39(41)51)29(47)32(59-38)34(40)48)60-37-22(6)27(45)30(24(16-43)57-37)58-36-21(5)26(44)28(46)23(15-42)56-36/h9,11,13,21-33,36-38,42-47H,7-8,10,12,14-17H2,1-6H3,(H2,40,48)(H2,41,51)(H,49,50)(H,52,53)/p-2/b19-11+,20-13-/t21?,22?,23?,24?,25-,26+,27+,28-,29+,30-,31-,32?,33?,36-,37-,38-/m0/s1
• InChIKey: KVXLYRPVAHMIFR-NDXCOUPUSA-L
• XLogP: -2.36
• TPSA: 370.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.90
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-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)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-oxidophosphoryl]oxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate (CID 58292511) is (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-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)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-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)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-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](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)[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)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-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 KVXLYRPVAHMIFR-NDXCOUPUSA-L. The full InChI is InChI=1S/C39H65N2O21P/c1-18(2)9-7-10-19(3)11-8-12-20(4)13-14-54-25(35(49)50)17-55-63(52,53)62-38-33(31(61-39(41)51)29(47)32(59-38)34(40)48)60-37-22(6)27(45)30(24(16-43)57-37)58-36-21(5)26(44)28(46)23(15-42)56-36/h9,11,13,21-33,36-38,42-47H,7-8,10,12,14-17H2,1-6H3,(H2,40,48)(H2,41,51)(H,49,50)(H,52,53)/p-2/b19-11+,20-13-/t21?,22?,23?,24?,25-,26+,27+,28-,29+,30-,31-,32?,33?,36-,37-,38-/m0/s1.

What are the key properties of (2S)-3-[[(2S,4S,5R)-6-carbamoyl-4-carbamoyloxy-3-[(2S,4R,5R)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-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)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-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 926.90 g/mol, XLogP of -2.36, 23 rotatable bonds, 8 hydrogen bond donors, and 21 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)-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-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 58292511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).