(2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol

C52H76O10 — CID 139587196

About (2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol (PubChem CID 139587196) has the molecular formula C52H76O10 and a molecular weight of 861.17 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
• PubChem CID: 139587196
• Molecular Formula: C52H76O10
• Molecular Weight: 861.17 g/mol
• Exact Mass: 860.54
• IUPAC Name: (2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
• 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[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C1
• InChI: InChI=1S/C52H76O10/c1-31(19-15-21-33(3)23-25-41-35(5)27-39(29-51(41,9)10)61-49-47(57)45(55)43(53)37(7)59-49)17-13-14-18-32(2)20-16-22-34(4)24-26-42-36(6)28-40(30-52(42,11)12)62-50-48(58)46(56)44(54)38(8)60-50/h13-26,37-40,43-50,53-58H,27-30H2,1-12H3/b14-13+,19-15-,20-16+,25-23+,26-24+,31-17+,32-18+,33-21-,34-22+/t37-,38-,39+,40+,43-,44-,45+,46+,47+,48+,49-,50-/m0/s1
• InChIKey: BIAXCAJWQUJNIG-SFPSCPFZSA-N
• XLogP: 8.25
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.17
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol (CID 139587196) is (2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol 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[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C1.

What is the InChIKey of (2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?

The InChIKey is BIAXCAJWQUJNIG-SFPSCPFZSA-N. The full InChI is InChI=1S/C52H76O10/c1-31(19-15-21-33(3)23-25-41-35(5)27-39(29-51(41,9)10)61-49-47(57)45(55)43(53)37(7)59-49)17-13-14-18-32(2)20-16-22-34(4)24-26-42-36(6)28-40(30-52(42,11)12)62-50-48(58)46(56)44(54)38(8)60-50/h13-26,37-40,43-50,53-58H,27-30H2,1-12H3/b14-13+,19-15-,20-16+,25-23+,26-24+,31-17+,32-18+,33-21-,34-22+/t37-,38-,39+,40+,43-,44-,45+,46+,47+,48+,49-,50-/m0/s1.

What are the key properties of (2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?

(2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol has a molecular weight of 861.17 g/mol, XLogP of 8.25, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 139587196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).