3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione

C61H90O14Si3 — CID 134946193

IUPAC3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione
SMILESCC(C)[Si](OC1C2COC(=O)c3cc(O)c(OCc4ccccc4)c(O)c3-c3cc(c(O)c(OCc4ccccc4)c3O)C(=O)OC(O2)C(O[Si](C(C)C)(C(C)C)C(C)C)C1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C61H90O14Si3/c1-34(2)76(35(3)4,36(5)6)73-55-49-33-70-59(66)46-30-48(62)54(68-31-43-25-21-19-22-26-43)53(65)50(46)45-29-47(52(64)56(51(45)63)69-32-44-27-23-20-24-28-44)60(67)72-61(71-49)58(75-78(40(13)14,41(15)16)42(17)18)57(55)74-77(37(7)8,38(9)10)39(11)12/h19-30,34-42,49,55,57-58,61-65H,31-33H2,1-18H3
InChIKeyCXPPKFIIEJVNOX-UHFFFAOYSA-N
MW1131.63 g/mol
LogP15.07
Rot. Bonds21

About 3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione

3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione (PubChem CID 134946193) has the molecular formula C61H90O14Si3 and a molecular weight of 1131.63 g/mol. Its IUPAC name is 3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione.

Molecular Properties

Compound Name3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione
PubChem CID134946193
Molecular FormulaC61H90O14Si3
Molecular Weight1131.63 g/mol
Exact Mass1130.56
IUPAC Name3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione
SMILESCC(C)[Si](OC1C2COC(=O)c3cc(O)c(OCc4ccccc4)c(O)c3-c3cc(c(O)c(OCc4ccccc4)c3O)C(=O)OC(O2)C(O[Si](C(C)C)(C(C)C)C(C)C)C1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C61H90O14Si3/c1-34(2)76(35(3)4,36(5)6)73-55-49-33-70-59(66)46-30-48(62)54(68-31-43-25-21-19-22-26-43)53(65)50(46)45-29-47(52(64)56(51(45)63)69-32-44-27-23-20-24-28-44)60(67)72-61(71-49)58(75-78(40(13)14,41(15)16)42(17)18)57(55)74-77(37(7)8,38(9)10)39(11)12/h19-30,34-42,49,55,57-58,61-65H,31-33H2,1-18H3
InChIKeyCXPPKFIIEJVNOX-UHFFFAOYSA-N
XLogP15.07
TPSA188.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.63
LogP ≤ 515.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione?
The IUPAC name of 3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione (CID 134946193) is 3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione.
What is the SMILES notation for 3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione?
The canonical SMILES for 3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione is CC(C)[Si](OC1C2COC(=O)c3cc(O)c(OCc4ccccc4)c(O)c3-c3cc(c(O)c(OCc4ccccc4)c3O)C(=O)OC(O2)C(O[Si](C(C)C)(C(C)C)C(C)C)C1O[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione?
The InChIKey is CXPPKFIIEJVNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H90O14Si3/c1-34(2)76(35(3)4,36(5)6)73-55-49-33-70-59(66)46-30-48(62)54(68-31-43-25-21-19-22-26-43)53(65)50(46)45-29-47(52(64)56(51(45)63)69-32-44-27-23-20-24-28-44)60(67)72-61(71-49)58(75-78(40(13)14,41(15)16)42(17)18)57(55)74-77(37(7)8,38(9)10)39(11)12/h19-30,34-42,49,55,57-58,61-65H,31-33H2,1-18H3.
What are the key properties of 3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione?
3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione has a molecular weight of 1131.63 g/mol, XLogP of 15.07, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,19,21-tetrahydroxy-4,20-bis(phenylmethoxy)-12,13,14-tris[tri(propan-2-yl)silyloxy]-9,16,23-trioxatetracyclo[16.3.1.111,15.02,7]tricosa-1(22),2,4,6,18,20-hexaene-8,17-dione is sourced from PubChem (CID 134946193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).