CID 58932795

C24H40BO7S — CID 58932795

IUPAC—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=O)OC)[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C24H40BO7S/c1-7-9-10-11-12-14-20(26)31-22-18(16-21(27)28-5)15-19(13-8-2)32-24(22,29-6)23(3,4)17-30-33-25/h8,16,19,22,25H,2,7,9-15,17H2,1,3-6H3/b18-16+/t19-,22+,24-/m1/s1/i25T
InChIKeyAPYOWHPFZVWGSB-HNJVBDJRSA-N
MW485.46 g/mol
LogP4.57
Rot. Bonds16

About CID 58932795

CID 58932795 (PubChem CID 58932795) has the molecular formula C24H40BO7S and a molecular weight of 485.46 g/mol.

Molecular Properties

Compound NameCID 58932795
PubChem CID58932795
Molecular FormulaC24H40BO7S
Molecular Weight485.46 g/mol
Exact Mass485.27
IUPAC Name—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=O)OC)[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C24H40BO7S/c1-7-9-10-11-12-14-20(26)31-22-18(16-21(27)28-5)15-19(13-8-2)32-24(22,29-6)23(3,4)17-30-33-25/h8,16,19,22,25H,2,7,9-15,17H2,1,3-6H3/b18-16+/t19-,22+,24-/m1/s1/i25T
InChIKeyAPYOWHPFZVWGSB-HNJVBDJRSA-N
XLogP4.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 91061965
CID 59116808
CID 59116808
[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate;methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
CID 161016893
[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate
CID 90940695
CID 160973660
CID 160973660
[(2S,3S,4E,6S)-6-[(2R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932826
[(2S,3S)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-(2-methyl-1-oxopropan-2-yl)-6-prop-2-enyloxan-3-yl] propanoate
CID 90928032
[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
CID 91095615
[(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 57327162
(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
CID 173033844
[(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 123216547
[(1S,3E,5S,7S,9R,15R,19R,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-prop-2-enyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 42602434

Frequently Asked Questions

What is the IUPAC name of CID 58932795?
The IUPAC name of CID 58932795 (CID 58932795) is not available.
What is the SMILES notation for CID 58932795?
The canonical SMILES for CID 58932795 is [3H][B]SOCC(C)(C)[C@]1(OC)O[C@H](CC=C)C/C(=C\C(=O)OC)[C@@H]1OC(=O)CCCCCCC.
What is the InChIKey of CID 58932795?
The InChIKey is APYOWHPFZVWGSB-HNJVBDJRSA-N. The full InChI is InChI=1S/C24H40BO7S/c1-7-9-10-11-12-14-20(26)31-22-18(16-21(27)28-5)15-19(13-8-2)32-24(22,29-6)23(3,4)17-30-33-25/h8,16,19,22,25H,2,7,9-15,17H2,1,3-6H3/b18-16+/t19-,22+,24-/m1/s1/i25T.
What are the key properties of CID 58932795?
CID 58932795 has a molecular weight of 485.46 g/mol, XLogP of 4.57, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58932795 is sourced from PubChem (CID 58932795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).