(2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C66H105O10P-2 — CID 134814695

IUPAC(2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C66H107O10P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-74-77(72,73)76-66-63(69)61(67)62(68)64(75-66)65(70)71/h25,27,29,31,33,35,37,39,41,43,45,47,61-64,66-69H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,70,71)(H,72,73)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62+,63+,64-,66-/m0/s1
InChIKeyKNRKMSRCMYRVRK-MXOBNJFFSA-L
MW1089.53 g/mol
LogP16.00
Rot. Bonds39

About (2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

(2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 134814695) has the molecular formula C66H105O10P-2 and a molecular weight of 1089.53 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID134814695
Molecular FormulaC66H105O10P-2
Molecular Weight1089.53 g/mol
Exact Mass1088.75
IUPAC Name(2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C66H107O10P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-74-77(72,73)76-66-63(69)61(67)62(68)64(75-66)65(70)71/h25,27,29,31,33,35,37,39,41,43,45,47,61-64,66-69H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,70,71)(H,72,73)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62+,63+,64-,66-/m0/s1
InChIKeyKNRKMSRCMYRVRK-MXOBNJFFSA-L
XLogP16.00
TPSA168.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.53
LogP ≤ 516.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of (2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 134814695) is (2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for (2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for (2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is KNRKMSRCMYRVRK-MXOBNJFFSA-L. The full InChI is InChI=1S/C66H107O10P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-74-77(72,73)76-66-63(69)61(67)62(68)64(75-66)65(70)71/h25,27,29,31,33,35,37,39,41,43,45,47,61-64,66-69H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,70,71)(H,72,73)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62+,63+,64-,66-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
(2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 1089.53 g/mol, XLogP of 16.00, 39 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 134814695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).