CID 162264970

C93H136O36 — CID 162264970

IUPAC—
SMILESCC1(C)OC2C(=O)[C@@]3(COC(C)(C)O3)OC[C@H]2O1.CC1(C)OC2C(=O)[C@@]3(COC4(CCCC4)O3)OC[C@H]2O1.CC1(C)OC2C(=O)[C@@]3(COC4(CCCC4)O3)OC[C@H]2O1.CC1(C)OC2C(=O)[C@@]3(COC4(CCCCC4)O3)OC[C@H]2O1.O=C1C2OC3(CCCCC3)O[C@@H]2CO[C@]12COC1(CCCCC1)O2.O=C1C2OC3(CCCCCC3)O[C@@H]2CO[C@]12COC1(CCCCCC1)O2
InChIInChI=1S/C20H30O6.C18H26O6.C15H22O6.2C14H20O6.C12H18O6/c21-17-16-15(24-19(25-16)11-7-3-4-8-12-19)13-22-20(17)14-23-18(26-20)9-5-1-2-6-10-18;19-15-14-13(22-17(23-14)9-5-2-6-10-17)11-20-18(15)12-21-16(24-18)7-3-1-4-8-16;1-13(2)19-10-8-17-15(12(16)11(10)20-13)9-18-14(21-15)6-4-3-5-7-14;2*1-12(2)18-9-7-16-14(11(15)10(9)19-12)8-17-13(20-14)5-3-4-6-13;1-10(2)15-6-12(18-10)9(13)8-7(5-14-12)16-11(3,4)17-8/h15-16H,1-14H2;13-14H,1-12H2;10-11H,3-9H2,1-2H3;2*9-10H,3-8H2,1-2H3;7-8H,5-6H2,1-4H3/t15-,16?,20+;13-,14?,18+;10-,11?,15+;2*9-,10?,14+;7-,8?,12+/m111111/s1
InChIKeyZZTWRPADGXJUFI-FCBALWGQSA-N
MW1830.07 g/mol
LogP9.98
Rot. Bonds

About CID 162264970

CID 162264970 (PubChem CID 162264970) has the molecular formula C93H136O36 and a molecular weight of 1830.07 g/mol.

Molecular Properties

Compound NameCID 162264970
PubChem CID162264970
Molecular FormulaC93H136O36
Molecular Weight1830.07 g/mol
Exact Mass1828.88
IUPAC Name—
SMILESCC1(C)OC2C(=O)[C@@]3(COC(C)(C)O3)OC[C@H]2O1.CC1(C)OC2C(=O)[C@@]3(COC4(CCCC4)O3)OC[C@H]2O1.CC1(C)OC2C(=O)[C@@]3(COC4(CCCC4)O3)OC[C@H]2O1.CC1(C)OC2C(=O)[C@@]3(COC4(CCCCC4)O3)OC[C@H]2O1.O=C1C2OC3(CCCCC3)O[C@@H]2CO[C@]12COC1(CCCCC1)O2.O=C1C2OC3(CCCCCC3)O[C@@H]2CO[C@]12COC1(CCCCCC1)O2
InChIInChI=1S/C20H30O6.C18H26O6.C15H22O6.2C14H20O6.C12H18O6/c21-17-16-15(24-19(25-16)11-7-3-4-8-12-19)13-22-20(17)14-23-18(26-20)9-5-1-2-6-10-18;19-15-14-13(22-17(23-14)9-5-2-6-10-17)11-20-18(15)12-21-16(24-18)7-3-1-4-8-16;1-13(2)19-10-8-17-15(12(16)11(10)20-13)9-18-14(21-15)6-4-3-5-7-14;2*1-12(2)18-9-7-16-14(11(15)10(9)19-12)8-17-13(20-14)5-3-4-6-13;1-10(2)15-6-12(18-10)9(13)8-7(5-14-12)16-11(3,4)17-8/h15-16H,1-14H2;13-14H,1-12H2;10-11H,3-9H2,1-2H3;2*9-10H,3-8H2,1-2H3;7-8H,5-6H2,1-4H3/t15-,16?,20+;13-,14?,18+;10-,11?,15+;2*9-,10?,14+;7-,8?,12+/m111111/s1
InChIKeyZZTWRPADGXJUFI-FCBALWGQSA-N
XLogP9.98
TPSA379.32 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001830.07
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

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Frequently Asked Questions

What is the IUPAC name of CID 162264970?
The IUPAC name of CID 162264970 (CID 162264970) is not available.
What is the SMILES notation for CID 162264970?
The canonical SMILES for CID 162264970 is CC1(C)OC2C(=O)[C@@]3(COC(C)(C)O3)OC[C@H]2O1.CC1(C)OC2C(=O)[C@@]3(COC4(CCCC4)O3)OC[C@H]2O1.CC1(C)OC2C(=O)[C@@]3(COC4(CCCC4)O3)OC[C@H]2O1.CC1(C)OC2C(=O)[C@@]3(COC4(CCCCC4)O3)OC[C@H]2O1.O=C1C2OC3(CCCCC3)O[C@@H]2CO[C@]12COC1(CCCCC1)O2.O=C1C2OC3(CCCCCC3)O[C@@H]2CO[C@]12COC1(CCCCCC1)O2.
What is the InChIKey of CID 162264970?
The InChIKey is ZZTWRPADGXJUFI-FCBALWGQSA-N. The full InChI is InChI=1S/C20H30O6.C18H26O6.C15H22O6.2C14H20O6.C12H18O6/c21-17-16-15(24-19(25-16)11-7-3-4-8-12-19)13-22-20(17)14-23-18(26-20)9-5-1-2-6-10-18;19-15-14-13(22-17(23-14)9-5-2-6-10-17)11-20-18(15)12-21-16(24-18)7-3-1-4-8-16;1-13(2)19-10-8-17-15(12(16)11(10)20-13)9-18-14(21-15)6-4-3-5-7-14;2*1-12(2)18-9-7-16-14(11(15)10(9)19-12)8-17-13(20-14)5-3-4-6-13;1-10(2)15-6-12(18-10)9(13)8-7(5-14-12)16-11(3,4)17-8/h15-16H,1-14H2;13-14H,1-12H2;10-11H,3-9H2,1-2H3;2*9-10H,3-8H2,1-2H3;7-8H,5-6H2,1-4H3/t15-,16?,20+;13-,14?,18+;10-,11?,15+;2*9-,10?,14+;7-,8?,12+/m111111/s1.
What are the key properties of CID 162264970?
CID 162264970 has a molecular weight of 1830.07 g/mol, XLogP of 9.98, 0 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162264970 is sourced from PubChem (CID 162264970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).