CID 45278232

C30H41FeNO4SSi+2 — CID 45278232

IUPAC—
SMILESC=CCOC(=O)C1=C(CCC[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C25H36NO4SSi.C5H5.Fe/c1-8-16-29-24(28)21-19(15-11-14-18-12-9-10-13-18)31-23-20(22(27)26(21)23)17(2)30-32(6,7)25(3,4)5;1-2-4-5-3-1;/h8-10,12-13,17,20,23H,1,11,14-16H2,2-7H3;1-5H;/q;;+2/t17-,20+,23-;;/m1../s1
InChIKeyHYGUGGVUTADJHD-RAIHOUBBSA-N
MW595.66 g/mol
LogP6.46
Rot. Bonds10

About CID 45278232

CID 45278232 (PubChem CID 45278232) has the molecular formula C30H41FeNO4SSi+2 and a molecular weight of 595.66 g/mol.

Molecular Properties

Compound NameCID 45278232
PubChem CID45278232
Molecular FormulaC30H41FeNO4SSi+2
Molecular Weight595.66 g/mol
Exact Mass595.19
IUPAC Name—
SMILESC=CCOC(=O)C1=C(CCC[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C25H36NO4SSi.C5H5.Fe/c1-8-16-29-24(28)21-19(15-11-14-18-12-9-10-13-18)31-23-20(22(27)26(21)23)17(2)30-32(6,7)25(3,4)5;1-2-4-5-3-1;/h8-10,12-13,17,20,23H,1,11,14-16H2,2-7H3;1-5H;/q;;+2/t17-,20+,23-;;/m1../s1
InChIKeyHYGUGGVUTADJHD-RAIHOUBBSA-N
XLogP6.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 45278228
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CID 45278229
CID 45278229
CID 45275946
CID 45275946
CID 45278397
CID 45278397
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
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10885668
prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10720903
(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
O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139601889
CID 45277917
CID 45277917
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10456599
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]methylsulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 164848407

Frequently Asked Questions

What is the IUPAC name of CID 45278232?
The IUPAC name of CID 45278232 (CID 45278232) is not available.
What is the SMILES notation for CID 45278232?
The canonical SMILES for CID 45278232 is C=CCOC(=O)C1=C(CCC[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 45278232?
The InChIKey is HYGUGGVUTADJHD-RAIHOUBBSA-N. The full InChI is InChI=1S/C25H36NO4SSi.C5H5.Fe/c1-8-16-29-24(28)21-19(15-11-14-18-12-9-10-13-18)31-23-20(22(27)26(21)23)17(2)30-32(6,7)25(3,4)5;1-2-4-5-3-1;/h8-10,12-13,17,20,23H,1,11,14-16H2,2-7H3;1-5H;/q;;+2/t17-,20+,23-;;/m1../s1.
What are the key properties of CID 45278232?
CID 45278232 has a molecular weight of 595.66 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45278232 is sourced from PubChem (CID 45278232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).