CID 45277917

C29H39FeNO6SSi+2 — CID 45277917

IUPAC—
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)CC[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C24H34NO6SSi.C5H5.Fe/c1-8-15-30-23(29)21(28)25-20(27)19(16(2)31-33(6,7)24(3,4)5)22(25)32-18(26)14-13-17-11-9-10-12-17;1-2-4-5-3-1;/h8-12,16,19,22H,1,13-15H2,2-7H3;1-5H;/q;;+2/t16-,19+,22-;;/m1../s1
InChIKeyYULUGHROOHMSCC-PNWXGYJXSA-N
MW613.63 g/mol
LogP4.90
Rot. Bonds9

About CID 45277917

CID 45277917 (PubChem CID 45277917) has the molecular formula C29H39FeNO6SSi+2 and a molecular weight of 613.63 g/mol.

Molecular Properties

Compound NameCID 45277917
PubChem CID45277917
Molecular FormulaC29H39FeNO6SSi+2
Molecular Weight613.63 g/mol
Exact Mass613.16
IUPAC Name—
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)CC[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C24H34NO6SSi.C5H5.Fe/c1-8-15-30-23(29)21(28)25-20(27)19(16(2)31-33(6,7)24(3,4)5)22(25)32-18(26)14-13-17-11-9-10-12-17;1-2-4-5-3-1;/h8-12,16,19,22H,1,13-15H2,2-7H3;1-5H;/q;;+2/t16-,19+,22-;;/m1../s1
InChIKeyYULUGHROOHMSCC-PNWXGYJXSA-N
XLogP4.90
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.63
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate
CID 11317407
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate
CID 12151247
prop-2-enyl 2-[(3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate
CID 164083557
prop-2-enyl 2-[(4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(oxolane-2-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate
CID 164083558
prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate
CID 10672558
CID 45277763
CID 45277763
CID 45277764
CID 45277764
CID 45277915
CID 45277915
CID 45277916
CID 45277916
CID 45277918
CID 45277918
CID 45277919
CID 45277919
CID 45277920
CID 45277920

Frequently Asked Questions

What is the IUPAC name of CID 45277917?
The IUPAC name of CID 45277917 (CID 45277917) is not available.
What is the SMILES notation for CID 45277917?
The canonical SMILES for CID 45277917 is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)CC[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 45277917?
The InChIKey is YULUGHROOHMSCC-PNWXGYJXSA-N. The full InChI is InChI=1S/C24H34NO6SSi.C5H5.Fe/c1-8-15-30-23(29)21(28)25-20(27)19(16(2)31-33(6,7)24(3,4)5)22(25)32-18(26)14-13-17-11-9-10-12-17;1-2-4-5-3-1;/h8-12,16,19,22H,1,13-15H2,2-7H3;1-5H;/q;;+2/t16-,19+,22-;;/m1../s1.
What are the key properties of CID 45277917?
CID 45277917 has a molecular weight of 613.63 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45277917 is sourced from PubChem (CID 45277917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).