CID 67829184

C38H48NO6SSi2 — CID 67829184

IUPAC—
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(COc3ccc(C(C)(C)C)cc3CO[Si](c3ccccc3)c3ccccc3)S[C@H]12
InChIInChI=1S/C38H48NO6SSi2/c1-25(45-48(8,9)38(5,6)7)32-34(40)39-33(36(41)42)31(46-35(32)39)24-43-30-21-20-27(37(2,3)4)22-26(30)23-44-47(28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-22,25,32,35H,23-24H2,1-9H3,(H,41,42)/t25-,32+,35-/m1/s1
InChIKeyZEBPDZKKNGLMBE-LHWFVLIXSA-N
MW703.04 g/mol
LogP6.92
Rot. Bonds12

About CID 67829184

CID 67829184 (PubChem CID 67829184) has the molecular formula C38H48NO6SSi2 and a molecular weight of 703.04 g/mol.

Molecular Properties

Compound NameCID 67829184
PubChem CID67829184
Molecular FormulaC38H48NO6SSi2
Molecular Weight703.04 g/mol
Exact Mass702.27
IUPAC Name—
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(COc3ccc(C(C)(C)C)cc3CO[Si](c3ccccc3)c3ccccc3)S[C@H]12
InChIInChI=1S/C38H48NO6SSi2/c1-25(45-48(8,9)38(5,6)7)32-34(40)39-33(36(41)42)31(46-35(32)39)24-43-30-21-20-27(37(2,3)4)22-26(30)23-44-47(28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-22,25,32,35H,23-24H2,1-9H3,(H,41,42)/t25-,32+,35-/m1/s1
InChIKeyZEBPDZKKNGLMBE-LHWFVLIXSA-N
XLogP6.92
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.04
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70347659
(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67684120
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70393621
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70348081
CID 67829240
CID 67829240
(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67683914
(5R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70491164
(5R,6R)-3-[4-(bromomethyl)phenyl]-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70021839
6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908531
O-[(4-nitrophenyl)methyl] (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139885432
CID 45278229
CID 45278229
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139687586

Frequently Asked Questions

What is the IUPAC name of CID 67829184?
The IUPAC name of CID 67829184 (CID 67829184) is not available.
What is the SMILES notation for CID 67829184?
The canonical SMILES for CID 67829184 is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(COc3ccc(C(C)(C)C)cc3CO[Si](c3ccccc3)c3ccccc3)S[C@H]12.
What is the InChIKey of CID 67829184?
The InChIKey is ZEBPDZKKNGLMBE-LHWFVLIXSA-N. The full InChI is InChI=1S/C38H48NO6SSi2/c1-25(45-48(8,9)38(5,6)7)32-34(40)39-33(36(41)42)31(46-35(32)39)24-43-30-21-20-27(37(2,3)4)22-26(30)23-44-47(28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-22,25,32,35H,23-24H2,1-9H3,(H,41,42)/t25-,32+,35-/m1/s1.
What are the key properties of CID 67829184?
CID 67829184 has a molecular weight of 703.04 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67829184 is sourced from PubChem (CID 67829184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).