CID 158936829

C229H390O79 — CID 158936829

IUPAC—
SMILESCC(C)COC(C)O.CC(C)OC(C)O.CC(O)OCCOC(=O)C12CC3CC(CC(C3)C1)C2.COCCOC(C)O.COCCOCC(=O)OCCOC(C)O.COCCOCCOC(C)O.COCCOCCOCC(=O)OCCOC(C)O.COCCOCCOCCOC(C)O.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.OC1O[C@H](C2COC3(CCCCC3)O2)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C18H28O6.8C18H28O5.C15H24O4.C11H22O7.C9H18O6.C9H20O5.C7H16O4.C6H14O2.C5H12O3.C5H12O2/c19-16-15-14(23-18(24-15)9-5-2-6-10-18)13(21-16)12-11-20-17(22-12)7-3-1-4-8-17;8*1-12-13-14(21-17(20-13)8-4-2-5-9-17)15-16(19-12)23-18(22-15)10-6-3-7-11-18;1-10(16)18-2-3-19-14(17)15-7-11-4-12(8-15)6-13(5-11)9-15;1-10(12)17-7-8-18-11(13)9-16-6-5-15-4-3-14-2;1-8(10)14-5-6-15-9(11)7-13-4-3-12-2;1-9(10)14-8-7-13-6-5-12-4-3-11-2;1-7(8)11-6-5-10-4-3-9-2;1-5(2)4-8-6(3)7;1-5(6)8-4-3-7-2;1-4(2)7-5(3)6/h12-16,19H,1-11H2;8*12-16H,2-11H2,1H3;10-13,16H,2-9H2,1H3;10,12H,3-9H2,1-2H3;8,10H,3-7H2,1-2H3;9-10H,3-8H2,1-2H3;7-8H,3-6H2,1-2H3;5-7H,4H2,1-3H3;5-6H,3-4H2,1-2H3;4-6H,1-3H3/t12?,13-,14+,15+,16?;8*12-,13+,14+,15-,16-;;;;;;;;/m111111111......../s1
InChIKeyJJTGMACUMCRUPV-SOPIALTRSA-N
MW4407.56 g/mol
LogP31.21
Rot. Bonds53

About CID 158936829

CID 158936829 (PubChem CID 158936829) has the molecular formula C229H390O79 and a molecular weight of 4407.56 g/mol.

Molecular Properties

Compound NameCID 158936829
PubChem CID158936829
Molecular FormulaC229H390O79
Molecular Weight4407.56 g/mol
Exact Mass4404.65
IUPAC Name—
SMILESCC(C)COC(C)O.CC(C)OC(C)O.CC(O)OCCOC(=O)C12CC3CC(CC(C3)C1)C2.COCCOC(C)O.COCCOCC(=O)OCCOC(C)O.COCCOCCOC(C)O.COCCOCCOCC(=O)OCCOC(C)O.COCCOCCOCCOC(C)O.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.OC1O[C@H](C2COC3(CCCCC3)O2)[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C18H28O6.8C18H28O5.C15H24O4.C11H22O7.C9H18O6.C9H20O5.C7H16O4.C6H14O2.C5H12O3.C5H12O2/c19-16-15-14(23-18(24-15)9-5-2-6-10-18)13(21-16)12-11-20-17(22-12)7-3-1-4-8-17;8*1-12-13-14(21-17(20-13)8-4-2-5-9-17)15-16(19-12)23-18(22-15)10-6-3-7-11-18;1-10(16)18-2-3-19-14(17)15-7-11-4-12(8-15)6-13(5-11)9-15;1-10(12)17-7-8-18-11(13)9-16-6-5-15-4-3-14-2;1-8(10)14-5-6-15-9(11)7-13-4-3-12-2;1-9(10)14-8-7-13-6-5-12-4-3-11-2;1-7(8)11-6-5-10-4-3-9-2;1-5(2)4-8-6(3)7;1-5(6)8-4-3-7-2;1-4(2)7-5(3)6/h12-16,19H,1-11H2;8*12-16H,2-11H2,1H3;10-13,16H,2-9H2,1H3;10,12H,3-9H2,1-2H3;8,10H,3-7H2,1-2H3;9-10H,3-8H2,1-2H3;7-8H,3-6H2,1-2H3;5-7H,4H2,1-3H3;5-6H,3-4H2,1-2H3;4-6H,1-3H3/t12?,13-,14+,15+,16?;8*12-,13+,14+,15-,16-;;;;;;;;/m111111111......../s1
InChIKeyJJTGMACUMCRUPV-SOPIALTRSA-N
XLogP31.21
TPSA851.69 Ų
H-Bond Donors9
H-Bond Acceptors79
Rotatable Bonds53
Heavy Atoms308
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004407.56
LogP ≤ 531.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1079

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Frequently Asked Questions

What is the IUPAC name of CID 158936829?
The IUPAC name of CID 158936829 (CID 158936829) is not available.
What is the SMILES notation for CID 158936829?
The canonical SMILES for CID 158936829 is CC(C)COC(C)O.CC(C)OC(C)O.CC(O)OCCOC(=O)C12CC3CC(CC(C3)C1)C2.COCCOC(C)O.COCCOCC(=O)OCCOC(C)O.COCCOCCOC(C)O.COCCOCCOCC(=O)OCCOC(C)O.COCCOCCOCCOC(C)O.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21.OC1O[C@H](C2COC3(CCCCC3)O2)[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of CID 158936829?
The InChIKey is JJTGMACUMCRUPV-SOPIALTRSA-N. The full InChI is InChI=1S/C18H28O6.8C18H28O5.C15H24O4.C11H22O7.C9H18O6.C9H20O5.C7H16O4.C6H14O2.C5H12O3.C5H12O2/c19-16-15-14(23-18(24-15)9-5-2-6-10-18)13(21-16)12-11-20-17(22-12)7-3-1-4-8-17;8*1-12-13-14(21-17(20-13)8-4-2-5-9-17)15-16(19-12)23-18(22-15)10-6-3-7-11-18;1-10(16)18-2-3-19-14(17)15-7-11-4-12(8-15)6-13(5-11)9-15;1-10(12)17-7-8-18-11(13)9-16-6-5-15-4-3-14-2;1-8(10)14-5-6-15-9(11)7-13-4-3-12-2;1-9(10)14-8-7-13-6-5-12-4-3-11-2;1-7(8)11-6-5-10-4-3-9-2;1-5(2)4-8-6(3)7;1-5(6)8-4-3-7-2;1-4(2)7-5(3)6/h12-16,19H,1-11H2;8*12-16H,2-11H2,1H3;10-13,16H,2-9H2,1H3;10,12H,3-9H2,1-2H3;8,10H,3-7H2,1-2H3;9-10H,3-8H2,1-2H3;7-8H,3-6H2,1-2H3;5-7H,4H2,1-3H3;5-6H,3-4H2,1-2H3;4-6H,1-3H3/t12?,13-,14+,15+,16?;8*12-,13+,14+,15-,16-;;;;;;;;/m111111111......../s1.
What are the key properties of CID 158936829?
CID 158936829 has a molecular weight of 4407.56 g/mol, XLogP of 31.21, 53 rotatable bonds, 9 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158936829 is sourced from PubChem (CID 158936829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).