CID 159551703

C29H55BNO14P — CID 159551703

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(C)(C)C)C(O)[C@@H]1NC(=O)CCCOCCOCCOCCOP(=O)(O)OC[C@H]1O[C@@H](C)[C@@H](O)C1OC(C)(C)C
InChIInChI=1S/C29H55BNO14P/c1-19-24(33)26(45-29(5,6)7)21(43-19)18-42-46(35,36)41-16-15-39-14-13-38-12-11-37-10-8-9-22(32)31-23-25(34)20(44-27(23)30)17-40-28(2,3)4/h19-21,23-27,33-34H,8-18H2,1-7H3,(H,31,32)(H,35,36)/t19-,20+,21+,23-,24+,25?,26?,27+/m0/s1
InChIKeyVWLATPPLLDAAQN-NCZOKCQESA-N
MW683.54 g/mol
LogP0.84
Rot. Bonds21

About CID 159551703

CID 159551703 (PubChem CID 159551703) has the molecular formula C29H55BNO14P and a molecular weight of 683.54 g/mol.

Molecular Properties

Compound NameCID 159551703
PubChem CID159551703
Molecular FormulaC29H55BNO14P
Molecular Weight683.54 g/mol
Exact Mass683.35
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(C)(C)C)C(O)[C@@H]1NC(=O)CCCOCCOCCOCCOP(=O)(O)OC[C@H]1O[C@@H](C)[C@@H](O)C1OC(C)(C)C
InChIInChI=1S/C29H55BNO14P/c1-19-24(33)26(45-29(5,6)7)21(43-19)18-42-46(35,36)41-16-15-39-14-13-38-12-11-37-10-8-9-22(32)31-23-25(34)20(44-27(23)30)17-40-28(2,3)4/h19-21,23-27,33-34H,8-18H2,1-7H3,(H,31,32)(H,35,36)/t19-,20+,21+,23-,24+,25?,26?,27+/m0/s1
InChIKeyVWLATPPLLDAAQN-NCZOKCQESA-N
XLogP0.84
TPSA189.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.54
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolane;(2S,3S,5R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 159631615
(2R,3R,5R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolane;(2R,3R,5R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 159631618
(2S,3S,5R)-3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolane;(2S,3S,5R)-3-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolane;(2S,3S,5R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 163451240
CID 20816832
CID 20816832
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 122537677
(2S,3S,4R,5S)-2-methyl-4,5-bis[(2-methylpropan-2-yl)oxymethyl]oxolan-3-ol
CID 167640782
CID 135028849
CID 135028849
[[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid
CID 167639519
[(2R,3S,4S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]methoxy-methylphosphinic acid
CID 158256198
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
[(2R,3S,4R,5R)-5-(butanoylamino)-3,4-dihydroxy-6-methyloxan-2-yl]methyl cyclopropanecarboxylate
CID 139295247
[(2R,3R,4R,5R)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-[6-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexanoylamino]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 59130121

Frequently Asked Questions

What is the IUPAC name of CID 159551703?
The IUPAC name of CID 159551703 (CID 159551703) is not available.
What is the SMILES notation for CID 159551703?
The canonical SMILES for CID 159551703 is [B][C@@H]1O[C@H](COC(C)(C)C)C(O)[C@@H]1NC(=O)CCCOCCOCCOCCOP(=O)(O)OC[C@H]1O[C@@H](C)[C@@H](O)C1OC(C)(C)C.
What is the InChIKey of CID 159551703?
The InChIKey is VWLATPPLLDAAQN-NCZOKCQESA-N. The full InChI is InChI=1S/C29H55BNO14P/c1-19-24(33)26(45-29(5,6)7)21(43-19)18-42-46(35,36)41-16-15-39-14-13-38-12-11-37-10-8-9-22(32)31-23-25(34)20(44-27(23)30)17-40-28(2,3)4/h19-21,23-27,33-34H,8-18H2,1-7H3,(H,31,32)(H,35,36)/t19-,20+,21+,23-,24+,25?,26?,27+/m0/s1.
What are the key properties of CID 159551703?
CID 159551703 has a molecular weight of 683.54 g/mol, XLogP of 0.84, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159551703 is sourced from PubChem (CID 159551703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).