CID 162888514

C22H28O7 — CID 162888514

IUPAC—
SMILESCC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@H]23)[C@@]12CC[C@@]1(C=COC1)O2
InChIInChI=1S/C22H28O7/c1-13(23)28-20(4)16(24)14-15-18(2,17(25)27-14)6-5-7-19(15,3)22(20)9-8-21(29-22)10-11-26-12-21/h10-11,14-15H,5-9,12H2,1-4H3/t14-,15+,18-,19-,20-,21-,22-/m0/s1
InChIKeyNEDHMGGDODFBIE-OATPUUIRSA-N
MW404.46 g/mol
LogP2.46
Rot. Bonds1

About CID 162888514

CID 162888514 (PubChem CID 162888514) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol.

Molecular Properties

Compound NameCID 162888514
PubChem CID162888514
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name—
SMILESCC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@H]23)[C@@]12CC[C@@]1(C=COC1)O2
InChIInChI=1S/C22H28O7/c1-13(23)28-20(4)16(24)14-15-18(2,17(25)27-14)6-5-7-19(15,3)22(20)9-8-21(29-22)10-11-26-12-21/h10-11,14-15H,5-9,12H2,1-4H3/t14-,15+,18-,19-,20-,21-,22-/m0/s1
InChIKeyNEDHMGGDODFBIE-OATPUUIRSA-N
XLogP2.46
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 162888514?
The IUPAC name of CID 162888514 (CID 162888514) is not available.
What is the SMILES notation for CID 162888514?
The canonical SMILES for CID 162888514 is CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@H]23)[C@@]12CC[C@@]1(C=COC1)O2.
What is the InChIKey of CID 162888514?
The InChIKey is NEDHMGGDODFBIE-OATPUUIRSA-N. The full InChI is InChI=1S/C22H28O7/c1-13(23)28-20(4)16(24)14-15-18(2,17(25)27-14)6-5-7-19(15,3)22(20)9-8-21(29-22)10-11-26-12-21/h10-11,14-15H,5-9,12H2,1-4H3/t14-,15+,18-,19-,20-,21-,22-/m0/s1.
What are the key properties of CID 162888514?
CID 162888514 has a molecular weight of 404.46 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162888514 is sourced from PubChem (CID 162888514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).