CID 58932841

C20H34BO9S — CID 58932841

IUPAC—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)OC(C[C@@H](O)[C@@H](C)O)C/C(=C\C(=O)OC)[C@@H]1OC(=O)CC
InChIInChI=1S/C20H34BO9S/c1-7-16(24)29-18-13(9-17(25)26-5)8-14(10-15(23)12(2)22)30-20(18,27-6)19(3,4)11-28-31-21/h9,12,14-15,18,21-23H,7-8,10-11H2,1-6H3/b13-9+/t12-,14?,15-,18+,20-/m1/s1/i21T
InChIKeyFAWDCYNKNWZIGR-WTLZEASSSA-N
MW463.37 g/mol
LogP1.18
Rot. Bonds12

About CID 58932841

CID 58932841 (PubChem CID 58932841) has the molecular formula C20H34BO9S and a molecular weight of 463.37 g/mol.

Molecular Properties

Compound NameCID 58932841
PubChem CID58932841
Molecular FormulaC20H34BO9S
Molecular Weight463.37 g/mol
Exact Mass463.21
IUPAC Name—
SMILES[3H][B]SOCC(C)(C)[C@]1(OC)OC(C[C@@H](O)[C@@H](C)O)C/C(=C\C(=O)OC)[C@@H]1OC(=O)CC
InChIInChI=1S/C20H34BO9S/c1-7-16(24)29-18-13(9-17(25)26-5)8-14(10-15(23)12(2)22)30-20(18,27-6)19(3,4)11-28-31-21/h9,12,14-15,18,21-23H,7-8,10-11H2,1-6H3/b13-9+/t12-,14?,15-,18+,20-/m1/s1/i21T
InChIKeyFAWDCYNKNWZIGR-WTLZEASSSA-N
XLogP1.18
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

[(2R,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate
CID 10581222
[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate
CID 118717550
[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-13-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
CID 118717551
(1S,3R,7R,11R,15S,21Z,25S,29R,33R,37S,41R)-25-tert-butyl-3,7,29,33,37-pentahydroxy-13,13,21,43,43-pentamethyl-12,14,24,42,44-pentaoxatricyclo[39.3.1.111,15]hexatetracont-21-en-23-one
CID 145954263
(1S,7Z,11S,15R,19R,23S,27R,29R,31R,35R,39R)-11-tert-butyl-15,19,23,27,29,31,35-heptahydroxy-7,41,41-trimethyl-10,40,42-trioxabicyclo[37.3.1]tritetracont-7-en-9-one
CID 145958205
Fraxinuacidoside
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Roselipin 2B
CID 6918471
Roselipin 1A
CID 10078948
Roselipin 1B
CID 10350266
Glucosyl (2E,6E,10x)-10,11-dihydroxy-2,6-farnesadienoate
CID 131752240
(1R,5S,9R,13R,17S,20Z,27S,29R,33S,37R,39S)-17-tert-butyl-5,9,13,27,29,33,37-heptahydroxy-21,41,41-trimethyl-18,40,42-trioxabicyclo[37.3.1]tritetracont-20-en-19-one
CID 145954434
[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-13-[(2R,3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
CID 171343098

Frequently Asked Questions

What is the IUPAC name of CID 58932841?
The IUPAC name of CID 58932841 (CID 58932841) is not available.
What is the SMILES notation for CID 58932841?
The canonical SMILES for CID 58932841 is [3H][B]SOCC(C)(C)[C@]1(OC)OC(C[C@@H](O)[C@@H](C)O)C/C(=C\C(=O)OC)[C@@H]1OC(=O)CC.
What is the InChIKey of CID 58932841?
The InChIKey is FAWDCYNKNWZIGR-WTLZEASSSA-N. The full InChI is InChI=1S/C20H34BO9S/c1-7-16(24)29-18-13(9-17(25)26-5)8-14(10-15(23)12(2)22)30-20(18,27-6)19(3,4)11-28-31-21/h9,12,14-15,18,21-23H,7-8,10-11H2,1-6H3/b13-9+/t12-,14?,15-,18+,20-/m1/s1/i21T.
What are the key properties of CID 58932841?
CID 58932841 has a molecular weight of 463.37 g/mol, XLogP of 1.18, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58932841 is sourced from PubChem (CID 58932841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).