CID 159138542

C40H81BN4NaO21 — CID 159138542

IUPAC—
SMILESCOCC1O[C@H](OCC(O)[C@@H](O)[C@H](O)C(O)CCCCCCCCN)C(O)[C@@H](O)[C@@H]1O.COCC1O[C@H](OCC2OC(O)C(O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@@H]1O.NCCCCCCN.[B].[C-]#N.[Na+]
InChIInChI=1S/C20H41NO10.C13H24O11.C6H16N2.CN.B.Na/c1-29-11-14-17(26)18(27)19(28)20(31-14)30-10-13(23)16(25)15(24)12(22)8-6-4-2-3-5-7-9-21;1-21-2-4-6(14)9(17)11(19)13(24-4)22-3-5-7(15)8(16)10(18)12(20)23-5;7-5-3-1-2-4-6-8;1-2;;/h12-20,22-28H,2-11,21H2,1H3;4-20H,2-3H2,1H3;1-8H2;;;/q;;;-1;;+1/t12?,13?,14?,15-,16-,17-,18+,19?,20+;4?,5?,6-,7-,8+,9+,10?,11?,12?,13+;;;;/m11..../s1
InChIKeyLUPOQKQMKVWOBD-MWTJSOEESA-N
MW987.90 g/mol
LogP-9.97
Rot. Bonds26

About CID 159138542

CID 159138542 (PubChem CID 159138542) has the molecular formula C40H81BN4NaO21 and a molecular weight of 987.90 g/mol.

Molecular Properties

Compound NameCID 159138542
PubChem CID159138542
Molecular FormulaC40H81BN4NaO21
Molecular Weight987.90 g/mol
Exact Mass987.54
IUPAC Name—
SMILESCOCC1O[C@H](OCC(O)[C@@H](O)[C@H](O)C(O)CCCCCCCCN)C(O)[C@@H](O)[C@@H]1O.COCC1O[C@H](OCC2OC(O)C(O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@@H]1O.NCCCCCCN.[B].[C-]#N.[Na+]
InChIInChI=1S/C20H41NO10.C13H24O11.C6H16N2.CN.B.Na/c1-29-11-14-17(26)18(27)19(28)20(31-14)30-10-13(23)16(25)15(24)12(22)8-6-4-2-3-5-7-9-21;1-21-2-4-6(14)9(17)11(19)13(24-4)22-3-5-7(15)8(16)10(18)12(20)23-5;7-5-3-1-2-4-6-8;1-2;;/h12-20,22-28H,2-11,21H2,1H3;4-20H,2-3H2,1H3;1-8H2;;;/q;;;-1;;+1/t12?,13?,14?,15-,16-,17-,18+,19?,20+;4?,5?,6-,7-,8+,9+,10?,11?,12?,13+;;;;/m11..../s1
InChIKeyLUPOQKQMKVWOBD-MWTJSOEESA-N
XLogP-9.97
TPSA449.68 Ų
H-Bond Donors17
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.90
LogP ≤ 5-9.97
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5R)-1-(2-aminoethylamino)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexane-2,3,4,5-tetrol
CID 140628562
(2R,3R,4S,5R,8R,9S,10R,11R)-2,3,4,5,8,9,10,11-octahydroxy-1,12-bis[[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy]dodecane-6,7-dione
CID 141154253
(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5R)-5-(8-aminooctoxy)-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101248104
(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-6-[[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 157421087
(2S,3R,4S,5R)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 146672638
(2S,3S,4S,5S,6R)-6-(methoxymethyl)oxane-2,3,4,5-tetrol
CID 26176683
2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
CID 117058599
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
CID 131881918
(1R,2S,3R,4R)-1-nitroso-5-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypentane-1,2,3,4-tetrol
CID 178111429
3-ethyl-6-(methoxymethyl)oxane-2,4,5-triol;1-methoxyoctane-2,3,4,5-tetrol
CID 91539266
(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol
CID 164799894
(2S,3S,4S,5R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-octoxyoxolan-2-yl]methoxy]-5-(methoxymethyl)oxolane-3,4-diol
CID 11165716

Frequently Asked Questions

What is the IUPAC name of CID 159138542?
The IUPAC name of CID 159138542 (CID 159138542) is not available.
What is the SMILES notation for CID 159138542?
The canonical SMILES for CID 159138542 is COCC1O[C@H](OCC(O)[C@@H](O)[C@H](O)C(O)CCCCCCCCN)C(O)[C@@H](O)[C@@H]1O.COCC1O[C@H](OCC2OC(O)C(O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@@H]1O.NCCCCCCN.[B].[C-]#N.[Na+].
What is the InChIKey of CID 159138542?
The InChIKey is LUPOQKQMKVWOBD-MWTJSOEESA-N. The full InChI is InChI=1S/C20H41NO10.C13H24O11.C6H16N2.CN.B.Na/c1-29-11-14-17(26)18(27)19(28)20(31-14)30-10-13(23)16(25)15(24)12(22)8-6-4-2-3-5-7-9-21;1-21-2-4-6(14)9(17)11(19)13(24-4)22-3-5-7(15)8(16)10(18)12(20)23-5;7-5-3-1-2-4-6-8;1-2;;/h12-20,22-28H,2-11,21H2,1H3;4-20H,2-3H2,1H3;1-8H2;;;/q;;;-1;;+1/t12?,13?,14?,15-,16-,17-,18+,19?,20+;4?,5?,6-,7-,8+,9+,10?,11?,12?,13+;;;;/m11..../s1.
What are the key properties of CID 159138542?
CID 159138542 has a molecular weight of 987.90 g/mol, XLogP of -9.97, 26 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159138542 is sourced from PubChem (CID 159138542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).