CID 159344590

C159H209B3O72P10Si2 — CID 159344590

IUPAC—
SMILESCC(=O)OC1[C@@H](OCP(C)(C)=O)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(C)=O.CC(=O)O[C@@H]1O[C@H](OCP(C)(C)=O)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.CC(=O)O[C@H]1C(C)C(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CP(C)(=O)CO.CP(C)(=O)CO[C@H]1O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CP(C)(=O)CO[C@H]1O[C@@H](CO)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.OC[C@@H]1OC(O)C(O)[C@@H]1O.[B][C@@H]1O[C@H](OCP(=O)(O)O)C(O)[C@@H]1O.[B][C@@H]1O[C@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1O.[B][C@@H]1O[C@H](OCP(C)(C)=O)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H39O8PSi.C25H34O4Si.C23H25O9P.C22H23O9P.C22H25O8P.C21H22BO7P.C5H12BO13P3.C5H10BO7P.C5H10O5.C3H9O2P/c1-20(29)34-25-24(36-27(26(25)35-21(2)30)32-19-37(6,7)31)18-33-38(28(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23;1-18-19(2)28-23(24(18)29-20(3)26)17-27-30(25(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22;1-15(24)29-23-19(31-21(26)17-12-8-5-9-13-17)18(22(32-23)28-14-33(2,3)27)30-20(25)16-10-6-4-7-11-16;1-32(2,27)13-28-22-18(30-21(26)15-11-7-4-8-12-15)16(17(31-22)19(23)24)29-20(25)14-9-5-3-6-10-14;1-31(2,26)14-27-22-19(30-21(25)16-11-7-4-8-12-16)18(17(13-23)28-22)29-20(24)15-9-5-3-6-10-15;1-30(2,25)13-26-21-17(28-20(24)15-11-7-4-8-12-15)16(18(22)29-21)27-19(23)14-9-5-3-6-10-14;6-4-2(7)3(8)5(17-4)16-1-20(9,10)18-22(14,15)19-21(11,12)13;6-4-2(7)3(8)5(13-4)12-1-14(9,10)11;6-1-2-3(7)4(8)5(9)10-2;1-6(2,5)3-4/h8-17,24-27H,18-19H2,1-7H3;7-16,18-19,23-24H,17H2,1-6H3;4-13,18-19,22-23H,14H2,1-3H3;3-12,16-18,22H,13H2,1-2H3,(H,23,24);3-12,17-19,22-23H,13-14H2,1-2H3;3-12,16-18,21H,13H2,1-2H3;2-5,7-8H,1H2,(H,9,10)(H,14,15)(H2,11,12,13);2-5,7-8H,1H2,(H2,9,10,11);2-9H,1H2;4H,3H2,1-2H3/t24-,25+,26?,27-;18?,19?,23-,24-;18?,19-,22-,23+;16-,17-,18?,22+;17-,18+,19?,22-;16-,17?,18+,21-;2*2-,3?,4+,5-;2-,3+,4?,5?;/m000100000./s1
InChIKeyRHVGQXFXXQDXNA-MXQZQRMZSA-N
MW3670.70 g/mol
LogP13.06
Rot. Bonds59

About CID 159344590

CID 159344590 (PubChem CID 159344590) has the molecular formula C159H209B3O72P10Si2 and a molecular weight of 3670.70 g/mol.

Molecular Properties

Compound NameCID 159344590
PubChem CID159344590
Molecular FormulaC159H209B3O72P10Si2
Molecular Weight3670.70 g/mol
Exact Mass3668.99
IUPAC Name—
SMILESCC(=O)OC1[C@@H](OCP(C)(C)=O)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(C)=O.CC(=O)O[C@@H]1O[C@H](OCP(C)(C)=O)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.CC(=O)O[C@H]1C(C)C(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CP(C)(=O)CO.CP(C)(=O)CO[C@H]1O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CP(C)(=O)CO[C@H]1O[C@@H](CO)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.OC[C@@H]1OC(O)C(O)[C@@H]1O.[B][C@@H]1O[C@H](OCP(=O)(O)O)C(O)[C@@H]1O.[B][C@@H]1O[C@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1O.[B][C@@H]1O[C@H](OCP(C)(C)=O)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H39O8PSi.C25H34O4Si.C23H25O9P.C22H23O9P.C22H25O8P.C21H22BO7P.C5H12BO13P3.C5H10BO7P.C5H10O5.C3H9O2P/c1-20(29)34-25-24(36-27(26(25)35-21(2)30)32-19-37(6,7)31)18-33-38(28(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23;1-18-19(2)28-23(24(18)29-20(3)26)17-27-30(25(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22;1-15(24)29-23-19(31-21(26)17-12-8-5-9-13-17)18(22(32-23)28-14-33(2,3)27)30-20(25)16-10-6-4-7-11-16;1-32(2,27)13-28-22-18(30-21(26)15-11-7-4-8-12-15)16(17(31-22)19(23)24)29-20(25)14-9-5-3-6-10-14;1-31(2,26)14-27-22-19(30-21(25)16-11-7-4-8-12-16)18(17(13-23)28-22)29-20(24)15-9-5-3-6-10-15;1-30(2,25)13-26-21-17(28-20(24)15-11-7-4-8-12-15)16(18(22)29-21)27-19(23)14-9-5-3-6-10-14;6-4-2(7)3(8)5(17-4)16-1-20(9,10)18-22(14,15)19-21(11,12)13;6-4-2(7)3(8)5(13-4)12-1-14(9,10)11;6-1-2-3(7)4(8)5(9)10-2;1-6(2,5)3-4/h8-17,24-27H,18-19H2,1-7H3;7-16,18-19,23-24H,17H2,1-6H3;4-13,18-19,22-23H,14H2,1-3H3;3-12,16-18,22H,13H2,1-2H3,(H,23,24);3-12,17-19,22-23H,13-14H2,1-2H3;3-12,16-18,21H,13H2,1-2H3;2-5,7-8H,1H2,(H,9,10)(H,14,15)(H2,11,12,13);2-5,7-8H,1H2,(H2,9,10,11);2-9H,1H2;4H,3H2,1-2H3/t24-,25+,26?,27-;18?,19?,23-,24-;18?,19-,22-,23+;16-,17-,18?,22+;17-,18+,19?,22-;16-,17?,18+,21-;2*2-,3?,4+,5-;2-,3+,4?,5?;/m000100000./s1
InChIKeyRHVGQXFXXQDXNA-MXQZQRMZSA-N
XLogP13.06
TPSA1031.88 Ų
H-Bond Donors17
H-Bond Acceptors65
Rotatable Bonds59
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003670.70
LogP ≤ 513.06
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1065

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Related Compounds

[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(2R,3R,4S,5R)-4-benzoyloxy-2-(3-cyano-1,2,4-triazol-1-yl)-5-(dimethylphosphorylmethoxy)oxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-benzoyloxy-5-(3-cyano-1,2,4-triazol-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate;[(3R,4R,5R)-4-benzoyloxy-5-(3-cyano-1,2,4-triazol-1-yl)-2-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-cyano-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate;(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(3-cyano-1,2,4-triazol-1-yl)oxolane-2-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carbonitrile;1-[(2R,3R,4S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carbonitrile;1-[(2R,3R,4S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;ethanol
CID 160785128
[(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate
CID 171122685
[(2R,3R,4S,5R)-4-benzoyloxy-2-(3-cyano-1,2,4-triazol-1-yl)-5-(dimethylphosphorylmethoxy)oxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-benzoyloxy-5-(3-cyano-1,2,4-triazol-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate;[(3R,4R,5R)-4-benzoyloxy-5-(3-cyano-1,2,4-triazol-1-yl)-2-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-cyano-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate;(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(3-cyano-1,2,4-triazol-1-yl)oxolane-2-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carbonitrile;1-[(2R,3R,4S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carbonitrile;1-[(2R,3R,4S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 161129776
CID 88569468
CID 88569468
[(3S,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl] benzoate
CID 134852831
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 101090470
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126708366
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-3-benzoyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 11499182
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988

Frequently Asked Questions

What is the IUPAC name of CID 159344590?
The IUPAC name of CID 159344590 (CID 159344590) is not available.
What is the SMILES notation for CID 159344590?
The canonical SMILES for CID 159344590 is CC(=O)OC1[C@@H](OCP(C)(C)=O)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1OC(C)=O.CC(=O)O[C@@H]1O[C@H](OCP(C)(C)=O)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.CC(=O)O[C@H]1C(C)C(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CP(C)(=O)CO.CP(C)(=O)CO[C@H]1O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CP(C)(=O)CO[C@H]1O[C@@H](CO)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.OC[C@@H]1OC(O)C(O)[C@@H]1O.[B][C@@H]1O[C@H](OCP(=O)(O)O)C(O)[C@@H]1O.[B][C@@H]1O[C@H](OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1O.[B][C@@H]1O[C@H](OCP(C)(C)=O)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of CID 159344590?
The InChIKey is RHVGQXFXXQDXNA-MXQZQRMZSA-N. The full InChI is InChI=1S/C28H39O8PSi.C25H34O4Si.C23H25O9P.C22H23O9P.C22H25O8P.C21H22BO7P.C5H12BO13P3.C5H10BO7P.C5H10O5.C3H9O2P/c1-20(29)34-25-24(36-27(26(25)35-21(2)30)32-19-37(6,7)31)18-33-38(28(3,4)5,22-14-10-8-11-15-22)23-16-12-9-13-17-23;1-18-19(2)28-23(24(18)29-20(3)26)17-27-30(25(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22;1-15(24)29-23-19(31-21(26)17-12-8-5-9-13-17)18(22(32-23)28-14-33(2,3)27)30-20(25)16-10-6-4-7-11-16;1-32(2,27)13-28-22-18(30-21(26)15-11-7-4-8-12-15)16(17(31-22)19(23)24)29-20(25)14-9-5-3-6-10-14;1-31(2,26)14-27-22-19(30-21(25)16-11-7-4-8-12-16)18(17(13-23)28-22)29-20(24)15-9-5-3-6-10-15;1-30(2,25)13-26-21-17(28-20(24)15-11-7-4-8-12-15)16(18(22)29-21)27-19(23)14-9-5-3-6-10-14;6-4-2(7)3(8)5(17-4)16-1-20(9,10)18-22(14,15)19-21(11,12)13;6-4-2(7)3(8)5(13-4)12-1-14(9,10)11;6-1-2-3(7)4(8)5(9)10-2;1-6(2,5)3-4/h8-17,24-27H,18-19H2,1-7H3;7-16,18-19,23-24H,17H2,1-6H3;4-13,18-19,22-23H,14H2,1-3H3;3-12,16-18,22H,13H2,1-2H3,(H,23,24);3-12,17-19,22-23H,13-14H2,1-2H3;3-12,16-18,21H,13H2,1-2H3;2-5,7-8H,1H2,(H,9,10)(H,14,15)(H2,11,12,13);2-5,7-8H,1H2,(H2,9,10,11);2-9H,1H2;4H,3H2,1-2H3/t24-,25+,26?,27-;18?,19?,23-,24-;18?,19-,22-,23+;16-,17-,18?,22+;17-,18+,19?,22-;16-,17?,18+,21-;2*2-,3?,4+,5-;2-,3+,4?,5?;/m000100000./s1.
What are the key properties of CID 159344590?
CID 159344590 has a molecular weight of 3670.70 g/mol, XLogP of 13.06, 59 rotatable bonds, 17 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159344590 is sourced from PubChem (CID 159344590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).