CID 157153815

C25H51BFN2O6Y15-5 — CID 157153815

IUPAC—
SMILESC.[2H][C@@H]1C(CO[C@@H]2OC(CC)[C@@H](C)[C@H](O)C2[NH-])O[C@H]([B])C([NH-])[C@H]1C.[CH2-][C@@H](C)F.[CH2-][C@@H](C)O.[CH2-][C@@H](C)O.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C15H27BN2O4.C3H6F.2C3H7O.CH4.15Y/c1-4-10-8(3)13(19)12(18)15(22-10)20-6-9-5-7(2)11(17)14(16)21-9;3*1-3(2)4;;;;;;;;;;;;;;;;/h7-15,17-19H,4-6H2,1-3H3;3H,1H2,2H3;2*3-4H,1H2,2H3;1H4;;;;;;;;;;;;;;;/q-2;3*-1;;;;;;;;;;;;;;;;/t7-,8+,9?,10?,11?,12?,13-,14-,15+;3*3-;;;;;;;;;;;;;;;;/m0000................/s1/i5D;;;;;;;;;;;;;;;;;;;/t5-,7-,8+,9?,10?,11?,12?,13-,14-,15+;;;;;;;;;;;;;;;;;;;
InChIKeyRZBSWRITVZESKJ-PCKYTXNNSA-N
MW1840.10 g/mol
LogP4.08
Rot. Bonds4

About CID 157153815

CID 157153815 (PubChem CID 157153815) has the molecular formula C25H51BFN2O6Y15-5 and a molecular weight of 1840.10 g/mol.

Molecular Properties

Compound NameCID 157153815
PubChem CID157153815
Molecular FormulaC25H51BFN2O6Y15-5
Molecular Weight1840.10 g/mol
Exact Mass1839.98
IUPAC Name—
SMILESC.[2H][C@@H]1C(CO[C@@H]2OC(CC)[C@@H](C)[C@H](O)C2[NH-])O[C@H]([B])C([NH-])[C@H]1C.[CH2-][C@@H](C)F.[CH2-][C@@H](C)O.[CH2-][C@@H](C)O.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C15H27BN2O4.C3H6F.2C3H7O.CH4.15Y/c1-4-10-8(3)13(19)12(18)15(22-10)20-6-9-5-7(2)11(17)14(16)21-9;3*1-3(2)4;;;;;;;;;;;;;;;;/h7-15,17-19H,4-6H2,1-3H3;3H,1H2,2H3;2*3-4H,1H2,2H3;1H4;;;;;;;;;;;;;;;/q-2;3*-1;;;;;;;;;;;;;;;;/t7-,8+,9?,10?,11?,12?,13-,14-,15+;3*3-;;;;;;;;;;;;;;;;/m0000................/s1/i5D;;;;;;;;;;;;;;;;;;;/t5-,7-,8+,9?,10?,11?,12?,13-,14-,15+;;;;;;;;;;;;;;;;;;;
InChIKeyRZBSWRITVZESKJ-PCKYTXNNSA-N
XLogP4.08
TPSA135.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001840.10
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 157153816
CID 157153816
CID 58870598
CID 58870598
(2R,4R,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-ol
CID 118680820
(3R,6R)-5-amino-2-ethyl-6-methoxy-3-methyloxan-4-ol
CID 163469681
5-ethyl-4-methyloxolane-2,3-diol
CID 21338247
3-(6-ethyl-5-hydroxy-3,4-dimethyloxan-2-yl)oxy-4,6-dimethylcyclohexane-1,2-diol
CID 59612294
(3R,5S)-6-ethyl-2,5-dimethyloxane-3,4-diol
CID 142172464
(2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol
CID 59046301
2-ethyl-6-methoxy-5-methyloxan-3-ol
CID 91204206
CID 23594186
CID 23594186
(2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol
CID 90246506
(3R,5R)-2-ethyl-3,4,5-trimethyl-6-(3-methylbutoxy)oxane
CID 122599309

Frequently Asked Questions

What is the IUPAC name of CID 157153815?
The IUPAC name of CID 157153815 (CID 157153815) is not available.
What is the SMILES notation for CID 157153815?
The canonical SMILES for CID 157153815 is C.[2H][C@@H]1C(CO[C@@H]2OC(CC)[C@@H](C)[C@H](O)C2[NH-])O[C@H]([B])C([NH-])[C@H]1C.[CH2-][C@@H](C)F.[CH2-][C@@H](C)O.[CH2-][C@@H](C)O.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of CID 157153815?
The InChIKey is RZBSWRITVZESKJ-PCKYTXNNSA-N. The full InChI is InChI=1S/C15H27BN2O4.C3H6F.2C3H7O.CH4.15Y/c1-4-10-8(3)13(19)12(18)15(22-10)20-6-9-5-7(2)11(17)14(16)21-9;3*1-3(2)4;;;;;;;;;;;;;;;;/h7-15,17-19H,4-6H2,1-3H3;3H,1H2,2H3;2*3-4H,1H2,2H3;1H4;;;;;;;;;;;;;;;/q-2;3*-1;;;;;;;;;;;;;;;;/t7-,8+,9?,10?,11?,12?,13-,14-,15+;3*3-;;;;;;;;;;;;;;;;/m0000................/s1/i5D;;;;;;;;;;;;;;;;;;;/t5-,7-,8+,9?,10?,11?,12?,13-,14-,15+;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 157153815?
CID 157153815 has a molecular weight of 1840.10 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157153815 is sourced from PubChem (CID 157153815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).