CID 46197733

C40H60CrO8Si — CID 46197733

IUPAC—
SMILESC#C[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=C)CO[C]C(=C)C)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H]1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C35H60O3Si.5CO.Cr/c1-14-33-31(12)35(38-39(15-2,16-3)17-4)32(13)34(37-33)19-18-26(7)20-27(8)21-28(9)22-29(10)30(11)24-36-23-25(5)6;5*1-2;/h1,20,26,28-29,31-35H,5,11,15-19,21-22,24H2,2-4,6-10,12-13H3;;;;;;/b27-20+;;;;;;/t26-,28+,29-,31-,32-,33-,34+,35+;;;;;;/m0....../s1
InChIKeyLSPGGOHLTUKYLJ-HWYBMWORSA-N
MW748.99 g/mol
LogP9.46
Rot. Bonds18

About CID 46197733

CID 46197733 (PubChem CID 46197733) has the molecular formula C40H60CrO8Si and a molecular weight of 748.99 g/mol.

Molecular Properties

Compound NameCID 46197733
PubChem CID46197733
Molecular FormulaC40H60CrO8Si
Molecular Weight748.99 g/mol
Exact Mass748.35
IUPAC Name—
SMILESC#C[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=C)CO[C]C(=C)C)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H]1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C35H60O3Si.5CO.Cr/c1-14-33-31(12)35(38-39(15-2,16-3)17-4)32(13)34(37-33)19-18-26(7)20-27(8)21-28(9)22-29(10)30(11)24-36-23-25(5)6;5*1-2;/h1,20,26,28-29,31-35H,5,11,15-19,21-22,24H2,2-4,6-10,12-13H3;;;;;;/b27-20+;;;;;;/t26-,28+,29-,31-,32-,33-,34+,35+;;;;;;/m0....../s1
InChIKeyLSPGGOHLTUKYLJ-HWYBMWORSA-N
XLogP9.46
TPSA127.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.99
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 46197733?
The IUPAC name of CID 46197733 (CID 46197733) is not available.
What is the SMILES notation for CID 46197733?
The canonical SMILES for CID 46197733 is C#C[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)C(=C)CO[C]C(=C)C)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H]1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of CID 46197733?
The InChIKey is LSPGGOHLTUKYLJ-HWYBMWORSA-N. The full InChI is InChI=1S/C35H60O3Si.5CO.Cr/c1-14-33-31(12)35(38-39(15-2,16-3)17-4)32(13)34(37-33)19-18-26(7)20-27(8)21-28(9)22-29(10)30(11)24-36-23-25(5)6;5*1-2;/h1,20,26,28-29,31-35H,5,11,15-19,21-22,24H2,2-4,6-10,12-13H3;;;;;;/b27-20+;;;;;;/t26-,28+,29-,31-,32-,33-,34+,35+;;;;;;/m0....../s1.
What are the key properties of CID 46197733?
CID 46197733 has a molecular weight of 748.99 g/mol, XLogP of 9.46, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46197733 is sourced from PubChem (CID 46197733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).