[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate

C52H64O20P2-2 — CID 59641638

About [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate (PubChem CID 59641638) has the molecular formula C52H64O20P2-2 and a molecular weight of 1071.01 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate.

Molecular Properties

• Compound Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
• PubChem CID: 59641638
• Molecular Formula: C52H64O20P2-2
• Molecular Weight: 1071.01 g/mol
• Exact Mass: 1070.35
• IUPAC Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OP(=O)([O-])OC[C@H](O)[C@H]3OC(=O)C(O)=C3O)CC2(C)C)C(C)(C)CC(OP(=O)([O-])OC[C@H](O)[C@H]2OC(=O)C(O)=C2O)C1=O
• InChI: InChI=1S/C52H66O20P2/c1-29(17-13-19-31(3)21-23-35-33(5)41(55)39(25-51(35,7)8)71-73(63,64)67-27-37(53)47-43(57)45(59)49(61)69-47)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(56)40(26-52(36,9)10)72-74(65,66)68-28-38(54)48-44(58)46(60)50(62)70-48/h11-24,37-40,47-48,53-54,57-60H,25-28H2,1-10H3,(H,63,64)(H,65,66)/p-2/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-,39?,40?,47+,48+/m0/s1
• InChIKey: RMLIFAYUQJUAPV-UFOUBZKBSA-L
• XLogP: 7.15
• TPSA: 325.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1071.01
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?

The IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate (CID 59641638) is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate.

What is the SMILES notation for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?

The canonical SMILES for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OP(=O)([O-])OC[C@H](O)[C@H]3OC(=O)C(O)=C3O)CC2(C)C)C(C)(C)CC(OP(=O)([O-])OC[C@H](O)[C@H]2OC(=O)C(O)=C2O)C1=O.

What is the InChIKey of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?

The InChIKey is RMLIFAYUQJUAPV-UFOUBZKBSA-L. The full InChI is InChI=1S/C52H66O20P2/c1-29(17-13-19-31(3)21-23-35-33(5)41(55)39(25-51(35,7)8)71-73(63,64)67-27-37(53)47-43(57)45(59)49(61)69-47)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(56)40(26-52(36,9)10)72-74(65,66)68-28-38(54)48-44(58)46(60)50(62)70-48/h11-24,37-40,47-48,53-54,57-60H,25-28H2,1-10H3,(H,63,64)(H,65,66)/p-2/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-,39?,40?,47+,48+/m0/s1.

What are the key properties of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate has a molecular weight of 1071.01 g/mol, XLogP of 7.15, 22 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate is sourced from PubChem (CID 59641638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).