CID 135009788

C28H42O10 — CID 135009788

IUPAC—
SMILESCC(=O)OC[C@@]12[C@@H](OCOC(C)C)C[C@]3(C)O[C@@]4(COC(=O)C4)C[C@H](OC(C)=O)[C@]3(C)[C@H]1CCC[C@]21CO1
InChIInChI=1S/C28H42O10/c1-17(2)34-16-35-22-10-24(5)25(6,21(37-19(4)30)11-26(38-24)12-23(31)33-13-26)20-8-7-9-27(14-36-27)28(20,22)15-32-18(3)29/h17,20-22H,7-16H2,1-6H3/t20-,21+,22+,24+,25+,26+,27+,28+/m1/s1
InChIKeyAGQFULMACRCPCI-KSAJOIIGSA-N
MW538.63 g/mol
LogP3.08
Rot. Bonds7

About CID 135009788

CID 135009788 (PubChem CID 135009788) has the molecular formula C28H42O10 and a molecular weight of 538.63 g/mol.

Molecular Properties

Compound NameCID 135009788
PubChem CID135009788
Molecular FormulaC28H42O10
Molecular Weight538.63 g/mol
Exact Mass538.28
IUPAC Name—
SMILESCC(=O)OC[C@@]12[C@@H](OCOC(C)C)C[C@]3(C)O[C@@]4(COC(=O)C4)C[C@H](OC(C)=O)[C@]3(C)[C@H]1CCC[C@]21CO1
InChIInChI=1S/C28H42O10/c1-17(2)34-16-35-22-10-24(5)25(6,21(37-19(4)30)11-26(38-24)12-23(31)33-13-26)20-8-7-9-27(14-36-27)28(20,22)15-32-18(3)29/h17,20-22H,7-16H2,1-6H3/t20-,21+,22+,24+,25+,26+,27+,28+/m1/s1
InChIKeyAGQFULMACRCPCI-KSAJOIIGSA-N
XLogP3.08
TPSA119.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 135009788?
The IUPAC name of CID 135009788 (CID 135009788) is not available.
What is the SMILES notation for CID 135009788?
The canonical SMILES for CID 135009788 is CC(=O)OC[C@@]12[C@@H](OCOC(C)C)C[C@]3(C)O[C@@]4(COC(=O)C4)C[C@H](OC(C)=O)[C@]3(C)[C@H]1CCC[C@]21CO1.
What is the InChIKey of CID 135009788?
The InChIKey is AGQFULMACRCPCI-KSAJOIIGSA-N. The full InChI is InChI=1S/C28H42O10/c1-17(2)34-16-35-22-10-24(5)25(6,21(37-19(4)30)11-26(38-24)12-23(31)33-13-26)20-8-7-9-27(14-36-27)28(20,22)15-32-18(3)29/h17,20-22H,7-16H2,1-6H3/t20-,21+,22+,24+,25+,26+,27+,28+/m1/s1.
What are the key properties of CID 135009788?
CID 135009788 has a molecular weight of 538.63 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135009788 is sourced from PubChem (CID 135009788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).