CID 162886592

C26H38O9 — CID 162886592

IUPAC—
SMILESCC(=O)OC[C@@]12[C@@H](OC(=O)C(C)C)C[C@]3(C)O[C@@]4(COC(=O)C4)C[C@@H](O)[C@]3(C)[C@H]1CCC[C@]21CO1
InChIInChI=1S/C26H38O9/c1-15(2)21(30)34-19-10-22(4)23(5,18(28)9-24(35-22)11-20(29)32-12-24)17-7-6-8-25(13-33-25)26(17,19)14-31-16(3)27/h15,17-19,28H,6-14H2,1-5H3/t17-,18-,19+,22+,23+,24+,25+,26+/m1/s1
InChIKeyFMSAYGWVBGBTMZ-XFCFZYCESA-N
MW494.58 g/mol
LogP2.31
Rot. Bonds4

About CID 162886592

CID 162886592 (PubChem CID 162886592) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol.

Molecular Properties

Compound NameCID 162886592
PubChem CID162886592
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
IUPAC Name—
SMILESCC(=O)OC[C@@]12[C@@H](OC(=O)C(C)C)C[C@]3(C)O[C@@]4(COC(=O)C4)C[C@@H](O)[C@]3(C)[C@H]1CCC[C@]21CO1
InChIInChI=1S/C26H38O9/c1-15(2)21(30)34-19-10-22(4)23(5,18(28)9-24(35-22)11-20(29)32-12-24)17-7-6-8-25(13-33-25)26(17,19)14-31-16(3)27/h15,17-19,28H,6-14H2,1-5H3/t17-,18-,19+,22+,23+,24+,25+,26+/m1/s1
InChIKeyFMSAYGWVBGBTMZ-XFCFZYCESA-N
XLogP2.31
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162886592?
The IUPAC name of CID 162886592 (CID 162886592) is not available.
What is the SMILES notation for CID 162886592?
The canonical SMILES for CID 162886592 is CC(=O)OC[C@@]12[C@@H](OC(=O)C(C)C)C[C@]3(C)O[C@@]4(COC(=O)C4)C[C@@H](O)[C@]3(C)[C@H]1CCC[C@]21CO1.
What is the InChIKey of CID 162886592?
The InChIKey is FMSAYGWVBGBTMZ-XFCFZYCESA-N. The full InChI is InChI=1S/C26H38O9/c1-15(2)21(30)34-19-10-22(4)23(5,18(28)9-24(35-22)11-20(29)32-12-24)17-7-6-8-25(13-33-25)26(17,19)14-31-16(3)27/h15,17-19,28H,6-14H2,1-5H3/t17-,18-,19+,22+,23+,24+,25+,26+/m1/s1.
What are the key properties of CID 162886592?
CID 162886592 has a molecular weight of 494.58 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162886592 is sourced from PubChem (CID 162886592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).