CID 158777269

C48H88B5N8O26 — CID 158777269

IUPAC—
SMILESCN.CO.[B].[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](O)[C@@H]1NC(C)=O.[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](OC)[C@@H]1NC(C)=O.[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](OCCC(NC(C)=O)C(=O)NC)[C@@H]1NC(C)=O.[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](OCCC(NC(C)=O)C(=O)O)[C@@H]1NC(C)=O
InChIInChI=1S/C15H26BN3O7.C14H23BN2O8.C9H16BNO5.C8H14BNO5.CH5N.CH4O.B/c1-7-12(22)13(26-16)11(19-9(3)21)15(25-7)24-6-5-10(14(23)17-4)18-8(2)20;1-6-11(20)12(25-15)10(17-8(3)19)14(24-6)23-5-4-9(13(21)22)16-7(2)18;1-4-7(13)8(16-10)6(11-5(2)12)9(14-3)15-4;1-3-6(12)7(15-9)5(8(13)14-3)10-4(2)11;2*1-2;/h7,10-13,15,22H,5-6H2,1-4H3,(H,17,23)(H,18,20)(H,19,21);6,9-12,14,20H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,21,22);4,6-9,13H,1-3H3,(H,11,12);3,5-8,12-13H,1-2H3,(H,10,11);2H2,1H3;2H,1H3;/t7-,10?,11-,12+,13-,15+;6-,9?,10-,11+,12-,14+;4-,6-,7+,8-,9+;3-,5-,6+,7-,8+;;;/m1111.../s1
InChIKeyMIAIEJAAFGFPAI-YCXGFOJISA-N
MW1247.32 g/mol
LogP-8.64
Rot. Bonds21

About CID 158777269

CID 158777269 (PubChem CID 158777269) has the molecular formula C48H88B5N8O26 and a molecular weight of 1247.32 g/mol.

Molecular Properties

Compound NameCID 158777269
PubChem CID158777269
Molecular FormulaC48H88B5N8O26
Molecular Weight1247.32 g/mol
Exact Mass1247.63
IUPAC Name—
SMILESCN.CO.[B].[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](O)[C@@H]1NC(C)=O.[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](OC)[C@@H]1NC(C)=O.[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](OCCC(NC(C)=O)C(=O)NC)[C@@H]1NC(C)=O.[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](OCCC(NC(C)=O)C(=O)O)[C@@H]1NC(C)=O
InChIInChI=1S/C15H26BN3O7.C14H23BN2O8.C9H16BNO5.C8H14BNO5.CH5N.CH4O.B/c1-7-12(22)13(26-16)11(19-9(3)21)15(25-7)24-6-5-10(14(23)17-4)18-8(2)20;1-6-11(20)12(25-15)10(17-8(3)19)14(24-6)23-5-4-9(13(21)22)16-7(2)18;1-4-7(13)8(16-10)6(11-5(2)12)9(14-3)15-4;1-3-6(12)7(15-9)5(8(13)14-3)10-4(2)11;2*1-2;/h7,10-13,15,22H,5-6H2,1-4H3,(H,17,23)(H,18,20)(H,19,21);6,9-12,14,20H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,21,22);4,6-9,13H,1-3H3,(H,11,12);3,5-8,12-13H,1-2H3,(H,10,11);2H2,1H3;2H,1H3;/t7-,10?,11-,12+,13-,15+;6-,9?,10-,11+,12-,14+;4-,6-,7+,8-,9+;3-,5-,6+,7-,8+;;;/m1111.../s1
InChIKeyMIAIEJAAFGFPAI-YCXGFOJISA-N
XLogP-8.64
TPSA489.93 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.32
LogP ≤ 5-8.64
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Related Compounds

CID 59985924
CID 59985924
N-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]acetamide
CID 70005624
N-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl]acetamide
CID 57012935
(2S)-2-acetamido-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide
CID 101211018
(2S)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-methylpropanamide
CID 101211021
N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4S,5R,6S)-3-acetamido-5-hydroxy-6-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91848619
N-[(2S,4R,5R)-2-(aminomethoxy)-5-hydroxy-6-methyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 140927646
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
CID 91846417
N-[(2S,3R,4R,5R,6S)-5-hydroxy-6-methyl-2,4-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 52912718
(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 160948817
N-[(2S,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxyoxan-3-yl]acetamide
CID 146015560
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 102436276

Frequently Asked Questions

What is the IUPAC name of CID 158777269?
The IUPAC name of CID 158777269 (CID 158777269) is not available.
What is the SMILES notation for CID 158777269?
The canonical SMILES for CID 158777269 is CN.CO.[B].[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](O)[C@@H]1NC(C)=O.[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](OC)[C@@H]1NC(C)=O.[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](OCCC(NC(C)=O)C(=O)NC)[C@@H]1NC(C)=O.[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](OCCC(NC(C)=O)C(=O)O)[C@@H]1NC(C)=O.
What is the InChIKey of CID 158777269?
The InChIKey is MIAIEJAAFGFPAI-YCXGFOJISA-N. The full InChI is InChI=1S/C15H26BN3O7.C14H23BN2O8.C9H16BNO5.C8H14BNO5.CH5N.CH4O.B/c1-7-12(22)13(26-16)11(19-9(3)21)15(25-7)24-6-5-10(14(23)17-4)18-8(2)20;1-6-11(20)12(25-15)10(17-8(3)19)14(24-6)23-5-4-9(13(21)22)16-7(2)18;1-4-7(13)8(16-10)6(11-5(2)12)9(14-3)15-4;1-3-6(12)7(15-9)5(8(13)14-3)10-4(2)11;2*1-2;/h7,10-13,15,22H,5-6H2,1-4H3,(H,17,23)(H,18,20)(H,19,21);6,9-12,14,20H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,21,22);4,6-9,13H,1-3H3,(H,11,12);3,5-8,12-13H,1-2H3,(H,10,11);2H2,1H3;2H,1H3;/t7-,10?,11-,12+,13-,15+;6-,9?,10-,11+,12-,14+;4-,6-,7+,8-,9+;3-,5-,6+,7-,8+;;;/m1111.../s1.
What are the key properties of CID 158777269?
CID 158777269 has a molecular weight of 1247.32 g/mol, XLogP of -8.64, 21 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158777269 is sourced from PubChem (CID 158777269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).