CID 44550417

C32H37FeNO10S2+2 — CID 44550417

IUPAC—
SMILESCC(=O)OC[C@H]1O[C@@H](SCCC(=O)[C]2[CH][CH][CH][CH]2)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C27H32NO10S2.C5H5.Fe/c1-16-9-11-21(12-10-16)40(33,34)28-24-26(37-19(4)31)25(36-18(3)30)23(15-35-17(2)29)38-27(24)39-14-13-22(32)20-7-5-6-8-20;1-2-4-5-3-1;/h5-12,23-28H,13-15H2,1-4H3;1-5H;/q;;+2/t23-,24-,25-,26-,27+;;/m1../s1
InChIKeyACKAHZATGJIPDH-QPAUFNPFSA-N
MW715.62 g/mol
LogP2.91
Rot. Bonds12

About CID 44550417

CID 44550417 (PubChem CID 44550417) has the molecular formula C32H37FeNO10S2+2 and a molecular weight of 715.62 g/mol.

Molecular Properties

Compound NameCID 44550417
PubChem CID44550417
Molecular FormulaC32H37FeNO10S2+2
Molecular Weight715.62 g/mol
Exact Mass715.12
IUPAC Name—
SMILESCC(=O)OC[C@H]1O[C@@H](SCCC(=O)[C]2[CH][CH][CH][CH]2)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C27H32NO10S2.C5H5.Fe/c1-16-9-11-21(12-10-16)40(33,34)28-24-26(37-19(4)31)25(36-18(3)30)23(15-35-17(2)29)38-27(24)39-14-13-22(32)20-7-5-6-8-20;1-2-4-5-3-1;/h5-12,23-28H,13-15H2,1-4H3;1-5H;/q;;+2/t23-,24-,25-,26-,27+;;/m1../s1
InChIKeyACKAHZATGJIPDH-QPAUFNPFSA-N
XLogP2.91
TPSA151.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.62
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate
CID 22812654
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-methylphenyl)disulfanyl]oxan-2-yl]methyl acetate
CID 102503651
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(2-ethenylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate
CID 139262900
[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
CID 88745095
3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 172642177
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102010609
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate
CID 11422051
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 118712464

Frequently Asked Questions

What is the IUPAC name of CID 44550417?
The IUPAC name of CID 44550417 (CID 44550417) is not available.
What is the SMILES notation for CID 44550417?
The canonical SMILES for CID 44550417 is CC(=O)OC[C@H]1O[C@@H](SCCC(=O)[C]2[CH][CH][CH][CH]2)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 44550417?
The InChIKey is ACKAHZATGJIPDH-QPAUFNPFSA-N. The full InChI is InChI=1S/C27H32NO10S2.C5H5.Fe/c1-16-9-11-21(12-10-16)40(33,34)28-24-26(37-19(4)31)25(36-18(3)30)23(15-35-17(2)29)38-27(24)39-14-13-22(32)20-7-5-6-8-20;1-2-4-5-3-1;/h5-12,23-28H,13-15H2,1-4H3;1-5H;/q;;+2/t23-,24-,25-,26-,27+;;/m1../s1.
What are the key properties of CID 44550417?
CID 44550417 has a molecular weight of 715.62 g/mol, XLogP of 2.91, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44550417 is sourced from PubChem (CID 44550417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).