CID 140756800

C37H51NO6Si — CID 140756800

IUPAC—
SMILESCC(C)(C)OC(=O)NC12CC3CC(C1)C1(OO[C@@]4(CCC[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)C4)O1)C(C3)C2
InChIInChI=1S/C37H51NO6Si/c1-33(2,3)40-32(39)38-35-22-26-20-27(23-35)37(28(21-26)24-35)42-36(43-44-37)19-13-14-29(25-36)41-45(34(4,5)6,30-15-9-7-10-16-30)31-17-11-8-12-18-31/h7-12,15-18,26-29H,13-14,19-25H2,1-6H3,(H,38,39)/t26?,27?,28?,29-,35?,36-,37?/m1/s1
InChIKeyYBZCMVUOELSVJK-NTXHBRGQSA-N
MW633.90 g/mol
LogP6.98
Rot. Bonds5

About CID 140756800

CID 140756800 (PubChem CID 140756800) has the molecular formula C37H51NO6Si and a molecular weight of 633.90 g/mol.

Molecular Properties

Compound NameCID 140756800
PubChem CID140756800
Molecular FormulaC37H51NO6Si
Molecular Weight633.90 g/mol
Exact Mass633.35
IUPAC Name—
SMILESCC(C)(C)OC(=O)NC12CC3CC(C1)C1(OO[C@@]4(CCC[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)C4)O1)C(C3)C2
InChIInChI=1S/C37H51NO6Si/c1-33(2,3)40-32(39)38-35-22-26-20-27(23-35)37(28(21-26)24-35)42-36(43-44-37)19-13-14-29(25-36)41-45(34(4,5)6,30-15-9-7-10-16-30)31-17-11-8-12-18-31/h7-12,15-18,26-29H,13-14,19-25H2,1-6H3,(H,38,39)/t26?,27?,28?,29-,35?,36-,37?/m1/s1
InChIKeyYBZCMVUOELSVJK-NTXHBRGQSA-N
XLogP6.98
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.90
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140756800?
The IUPAC name of CID 140756800 (CID 140756800) is not available.
What is the SMILES notation for CID 140756800?
The canonical SMILES for CID 140756800 is CC(C)(C)OC(=O)NC12CC3CC(C1)C1(OO[C@@]4(CCC[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)C4)O1)C(C3)C2.
What is the InChIKey of CID 140756800?
The InChIKey is YBZCMVUOELSVJK-NTXHBRGQSA-N. The full InChI is InChI=1S/C37H51NO6Si/c1-33(2,3)40-32(39)38-35-22-26-20-27(23-35)37(28(21-26)24-35)42-36(43-44-37)19-13-14-29(25-36)41-45(34(4,5)6,30-15-9-7-10-16-30)31-17-11-8-12-18-31/h7-12,15-18,26-29H,13-14,19-25H2,1-6H3,(H,38,39)/t26?,27?,28?,29-,35?,36-,37?/m1/s1.
What are the key properties of CID 140756800?
CID 140756800 has a molecular weight of 633.90 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140756800 is sourced from PubChem (CID 140756800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).