CID 135067919

C40H52O7SSi — CID 135067919

IUPAC—
SMILESCc1ccc(S(=O)C2CC[C@@H](CO)O[C@@]23CC[C@]2(O[C@H]4C[C@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@H]4C[C@@H]2C)O3)cc1
InChIInChI=1S/C40H52O7SSi/c1-28-16-19-32(20-17-28)48(42)37-21-18-30(26-41)45-40(37)23-22-39(47-40)29(2)24-35-36(46-39)25-31(44-35)27-43-49(38(3,4)5,33-12-8-6-9-13-33)34-14-10-7-11-15-34/h6-17,19-20,29-31,35-37,41H,18,21-27H2,1-5H3/t29-,30-,31+,35-,36-,37?,39-,40+,48?/m0/s1
InChIKeyOGNQYVRSJXSYKS-ZLEYYDECSA-N
MW705.00 g/mol
LogP6.00
Rot. Bonds8

About CID 135067919

CID 135067919 (PubChem CID 135067919) has the molecular formula C40H52O7SSi and a molecular weight of 705.00 g/mol.

Molecular Properties

Compound NameCID 135067919
PubChem CID135067919
Molecular FormulaC40H52O7SSi
Molecular Weight705.00 g/mol
Exact Mass704.32
IUPAC Name—
SMILESCc1ccc(S(=O)C2CC[C@@H](CO)O[C@@]23CC[C@]2(O[C@H]4C[C@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@H]4C[C@@H]2C)O3)cc1
InChIInChI=1S/C40H52O7SSi/c1-28-16-19-32(20-17-28)48(42)37-21-18-30(26-41)45-40(37)23-22-39(47-40)29(2)24-35-36(46-39)25-31(44-35)27-43-49(38(3,4)5,33-12-8-6-9-13-33)34-14-10-7-11-15-34/h6-17,19-20,29-31,35-37,41H,18,21-27H2,1-5H3/t29-,30-,31+,35-,36-,37?,39-,40+,48?/m0/s1
InChIKeyOGNQYVRSJXSYKS-ZLEYYDECSA-N
XLogP6.00
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.00
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135067919?
The IUPAC name of CID 135067919 (CID 135067919) is not available.
What is the SMILES notation for CID 135067919?
The canonical SMILES for CID 135067919 is Cc1ccc(S(=O)C2CC[C@@H](CO)O[C@@]23CC[C@]2(O[C@H]4C[C@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@H]4C[C@@H]2C)O3)cc1.
What is the InChIKey of CID 135067919?
The InChIKey is OGNQYVRSJXSYKS-ZLEYYDECSA-N. The full InChI is InChI=1S/C40H52O7SSi/c1-28-16-19-32(20-17-28)48(42)37-21-18-30(26-41)45-40(37)23-22-39(47-40)29(2)24-35-36(46-39)25-31(44-35)27-43-49(38(3,4)5,33-12-8-6-9-13-33)34-14-10-7-11-15-34/h6-17,19-20,29-31,35-37,41H,18,21-27H2,1-5H3/t29-,30-,31+,35-,36-,37?,39-,40+,48?/m0/s1.
What are the key properties of CID 135067919?
CID 135067919 has a molecular weight of 705.00 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135067919 is sourced from PubChem (CID 135067919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).