CID 87737987

C28H33BNO9S+ — CID 87737987

IUPAC—
SMILES[B][n+]1ccc(Cc2ccc(CC)cc2)c(O[C@H]2S[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1
InChIInChI=1S/C28H33BNO9S/c1-6-20-7-9-21(10-8-20)13-22-11-12-30(29)14-23(22)39-28-27(38-19(5)34)26(37-18(4)33)25(36-17(3)32)24(40-28)15-35-16(2)31/h7-12,14,24-28H,6,13,15H2,1-5H3/q+1/t24-,25+,26-,27+,28-/m0/s1
InChIKeySREIBTDPPNAXDP-BIJRFUASSA-N
MW570.45 g/mol
LogP2.24
Rot. Bonds10

About CID 87737987

CID 87737987 (PubChem CID 87737987) has the molecular formula C28H33BNO9S+ and a molecular weight of 570.45 g/mol.

Molecular Properties

Compound NameCID 87737987
PubChem CID87737987
Molecular FormulaC28H33BNO9S+
Molecular Weight570.45 g/mol
Exact Mass570.20
IUPAC Name—
SMILES[B][n+]1ccc(Cc2ccc(CC)cc2)c(O[C@H]2S[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1
InChIInChI=1S/C28H33BNO9S/c1-6-20-7-9-21(10-8-20)13-22-11-12-30(29)14-23(22)39-28-27(38-19(5)34)26(37-18(4)33)25(36-17(3)32)24(40-28)15-35-16(2)31/h7-12,14,24-28H,6,13,15H2,1-5H3/q+1/t24-,25+,26-,27+,28-/m0/s1
InChIKeySREIBTDPPNAXDP-BIJRFUASSA-N
XLogP2.24
TPSA118.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

methyl 3-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxybenzoate
CID 69199374
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[4-(trifluoromethyl)phenyl]methyl]phenoxy]thian-2-yl]methyl acetate
CID 69431140
[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-aminophenoxy)thian-2-yl]methyl acetate
CID 69200276
[(2S,3S,4R,5R,6S)-3,4,5,6-tetraacetyloxythian-2-yl]methyl acetate
CID 124865468
[(2R,3S,4R,5S)-3,4,5-triacetyloxythiolan-2-yl]methyl acetate
CID 124541593
[(2S,3S,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methylphenoxy)-3,4,5-triacetyloxythian-2-yl]methyl acetate
CID 69201805
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(methylamino)phenoxy]oxan-2-yl]methyl acetate
CID 68873275
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 69259937
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-methylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 12019986
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate
CID 23577062
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-carbamoylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68875323

Frequently Asked Questions

What is the IUPAC name of CID 87737987?
The IUPAC name of CID 87737987 (CID 87737987) is not available.
What is the SMILES notation for CID 87737987?
The canonical SMILES for CID 87737987 is [B][n+]1ccc(Cc2ccc(CC)cc2)c(O[C@H]2S[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1.
What is the InChIKey of CID 87737987?
The InChIKey is SREIBTDPPNAXDP-BIJRFUASSA-N. The full InChI is InChI=1S/C28H33BNO9S/c1-6-20-7-9-21(10-8-20)13-22-11-12-30(29)14-23(22)39-28-27(38-19(5)34)26(37-18(4)33)25(36-17(3)32)24(40-28)15-35-16(2)31/h7-12,14,24-28H,6,13,15H2,1-5H3/q+1/t24-,25+,26-,27+,28-/m0/s1.
What are the key properties of CID 87737987?
CID 87737987 has a molecular weight of 570.45 g/mol, XLogP of 2.24, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87737987 is sourced from PubChem (CID 87737987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).