CID 98657115

C22H28O7 — CID 98657115

IUPAC—
SMILESC[C@]12CCC(=O)OC1=CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@]21OCO[C@@]12COCO2
InChIInChI=1S/C22H28O7/c1-19-7-6-17(24)29-16(19)4-3-13-14-5-8-21(20(14,2)9-15(23)18(13)19)22(28-12-26-21)10-25-11-27-22/h4,13-14,18H,3,5-12H2,1-2H3/t13-,14-,18+,19+,20+,21+,22+/m1/s1
InChIKeyFHTMINSWFXHFIA-XSAFMFDBSA-N
MW404.46 g/mol
LogP2.68
Rot. Bonds

About CID 98657115

CID 98657115 (PubChem CID 98657115) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol.

Molecular Properties

Compound NameCID 98657115
PubChem CID98657115
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name—
SMILESC[C@]12CCC(=O)OC1=CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@]21OCO[C@@]12COCO2
InChIInChI=1S/C22H28O7/c1-19-7-6-17(24)29-16(19)4-3-13-14-5-8-21(20(14,2)9-15(23)18(13)19)22(28-12-26-21)10-25-11-27-22/h4,13-14,18H,3,5-12H2,1-2H3/t13-,14-,18+,19+,20+,21+,22+/m1/s1
InChIKeyFHTMINSWFXHFIA-XSAFMFDBSA-N
XLogP2.68
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 98657115?
The IUPAC name of CID 98657115 (CID 98657115) is not available.
What is the SMILES notation for CID 98657115?
The canonical SMILES for CID 98657115 is C[C@]12CCC(=O)OC1=CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@]21OCO[C@@]12COCO2.
What is the InChIKey of CID 98657115?
The InChIKey is FHTMINSWFXHFIA-XSAFMFDBSA-N. The full InChI is InChI=1S/C22H28O7/c1-19-7-6-17(24)29-16(19)4-3-13-14-5-8-21(20(14,2)9-15(23)18(13)19)22(28-12-26-21)10-25-11-27-22/h4,13-14,18H,3,5-12H2,1-2H3/t13-,14-,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of CID 98657115?
CID 98657115 has a molecular weight of 404.46 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98657115 is sourced from PubChem (CID 98657115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).