CID 178184622

C33H55O13Si — CID 178184622

IUPAC—
SMILESCO[C@@]12CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](C[C@H](COC(C)=O)OC(C)=O)[C@H](O[Si](C(C)C)C(C)C)[C@@H]1O2
InChIInChI=1S/C33H55O13Si/c1-18(2)47(19(3)4)46-26-25(16-24(41-21(6)35)17-40-20(5)34)44-27-28(26)45-33(38-11)14-12-23(13-15-39-31(37)32(8,9)10)43-30(33)29(27)42-22(7)36/h18-19,23-30H,12-17H2,1-11H3/t23-,24-,25-,26+,27-,28+,29+,30-,33-/m1/s1
InChIKeyMLPQEVSHOPWTTP-UXIVSEQISA-N
MW687.88 g/mol
LogP4.04
Rot. Bonds14

About CID 178184622

CID 178184622 (PubChem CID 178184622) has the molecular formula C33H55O13Si and a molecular weight of 687.88 g/mol.

Molecular Properties

Compound NameCID 178184622
PubChem CID178184622
Molecular FormulaC33H55O13Si
Molecular Weight687.88 g/mol
Exact Mass687.34
IUPAC Name—
SMILESCO[C@@]12CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](C[C@H](COC(C)=O)OC(C)=O)[C@H](O[Si](C(C)C)C(C)C)[C@@H]1O2
InChIInChI=1S/C33H55O13Si/c1-18(2)47(19(3)4)46-26-25(16-24(41-21(6)35)17-40-20(5)34)44-27-28(26)45-33(38-11)14-12-23(13-15-39-31(37)32(8,9)10)43-30(33)29(27)42-22(7)36/h18-19,23-30H,12-17H2,1-11H3/t23-,24-,25-,26+,27-,28+,29+,30-,33-/m1/s1
InChIKeyMLPQEVSHOPWTTP-UXIVSEQISA-N
XLogP4.04
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.88
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178184622?
The IUPAC name of CID 178184622 (CID 178184622) is not available.
What is the SMILES notation for CID 178184622?
The canonical SMILES for CID 178184622 is CO[C@@]12CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](C[C@H](COC(C)=O)OC(C)=O)[C@H](O[Si](C(C)C)C(C)C)[C@@H]1O2.
What is the InChIKey of CID 178184622?
The InChIKey is MLPQEVSHOPWTTP-UXIVSEQISA-N. The full InChI is InChI=1S/C33H55O13Si/c1-18(2)47(19(3)4)46-26-25(16-24(41-21(6)35)17-40-20(5)34)44-27-28(26)45-33(38-11)14-12-23(13-15-39-31(37)32(8,9)10)43-30(33)29(27)42-22(7)36/h18-19,23-30H,12-17H2,1-11H3/t23-,24-,25-,26+,27-,28+,29+,30-,33-/m1/s1.
What are the key properties of CID 178184622?
CID 178184622 has a molecular weight of 687.88 g/mol, XLogP of 4.04, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178184622 is sourced from PubChem (CID 178184622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).