dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate

C67H86O16Si2 — CID 45102463

IUPACdimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate
SMILESCOC(=O)c1c2c(c3cc(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(O[Si](C(C)C)(C(C)C)C(C)C)c3c1OC)-c1c(c(C(=O)OC)c(OC)c3c(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)c(C[C@@H](C)OC(=O)c4ccccc4)cc13)OCO2
InChIInChI=1S/C67H86O16Si2/c1-36(2)84(37(3)4,38(5)6)82-62-52-48(33-46(56(62)72-15)31-42(13)80-64(68)44-27-23-21-24-28-44)50-51-49-34-47(32-43(14)81-65(69)45-29-25-22-26-30-45)57(73-16)63(83-85(39(7)8,40(9)10)41(11)12)53(49)59(75-18)55(67(71)77-20)61(51)79-35-78-60(50)54(58(52)74-17)66(70)76-19/h21-30,33-34,36-43H,31-32,35H2,1-20H3/t42-,43-/m1/s1
InChIKeyGBOWFVRQUYLSIR-OCQXTOTRSA-N
MW1203.58 g/mol
LogP15.68
Rot. Bonds24

About dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate

dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate (PubChem CID 45102463) has the molecular formula C67H86O16Si2 and a molecular weight of 1203.58 g/mol. Its IUPAC name is dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate
PubChem CID45102463
Molecular FormulaC67H86O16Si2
Molecular Weight1203.58 g/mol
Exact Mass1202.55
IUPAC Namedimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate
SMILESCOC(=O)c1c2c(c3cc(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(O[Si](C(C)C)(C(C)C)C(C)C)c3c1OC)-c1c(c(C(=O)OC)c(OC)c3c(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)c(C[C@@H](C)OC(=O)c4ccccc4)cc13)OCO2
InChIInChI=1S/C67H86O16Si2/c1-36(2)84(37(3)4,38(5)6)82-62-52-48(33-46(56(62)72-15)31-42(13)80-64(68)44-27-23-21-24-28-44)50-51-49-34-47(32-43(14)81-65(69)45-29-25-22-26-30-45)57(73-16)63(83-85(39(7)8,40(9)10)41(11)12)53(49)59(75-18)55(67(71)77-20)61(51)79-35-78-60(50)54(58(52)74-17)66(70)76-19/h21-30,33-34,36-43H,31-32,35H2,1-20H3/t42-,43-/m1/s1
InChIKeyGBOWFVRQUYLSIR-OCQXTOTRSA-N
XLogP15.68
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.58
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate with MolForge

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Related Compounds

methyl 8-acetyloxy-4-[5-acetyloxy-7-[(2R)-2-benzoyloxypropyl]-4,6-dimethoxy-3-methoxycarbonyl-2-propan-2-yloxynaphthalen-1-yl]-6-[(2R)-2-benzoyloxypropyl]-1,7-dimethoxy-3-propan-2-yloxynaphthalene-2-carboxylate
CID 45102250
1-[21-(2-benzoyloxypropyl)-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl benzoate
CID 162985960
methyl 6-[4-[benzoyl(methyl)amino]phenyl]-7-methoxy-1,3-benzodioxole-5-carboxylate
CID 166626862
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623
1-(cyclobutadienyl)propan-2-yl benzoate
CID 144691187
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
methyl benzoate;hydrate
CID 141218240
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate
CID 166632694
[(2R)-1-[3,10-dihydroxy-12-[(2R)-2-hydroxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate
CID 10908455
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
4-(ethylamino)pentan-2-yl benzoate
CID 90020670

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate?
The IUPAC name of dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate (CID 45102463) is dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate.
What is the SMILES notation for dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate?
The canonical SMILES for dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate is COC(=O)c1c2c(c3cc(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(O[Si](C(C)C)(C(C)C)C(C)C)c3c1OC)-c1c(c(C(=O)OC)c(OC)c3c(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)c(C[C@@H](C)OC(=O)c4ccccc4)cc13)OCO2.
What is the InChIKey of dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate?
The InChIKey is GBOWFVRQUYLSIR-OCQXTOTRSA-N. The full InChI is InChI=1S/C67H86O16Si2/c1-36(2)84(37(3)4,38(5)6)82-62-52-48(33-46(56(62)72-15)31-42(13)80-64(68)44-27-23-21-24-28-44)50-51-49-34-47(32-43(14)81-65(69)45-29-25-22-26-30-45)57(73-16)63(83-85(39(7)8,40(9)10)41(11)12)53(49)59(75-18)55(67(71)77-20)61(51)79-35-78-60(50)54(58(52)74-17)66(70)76-19/h21-30,33-34,36-43H,31-32,35H2,1-20H3/t42-,43-/m1/s1.
What are the key properties of dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate?
dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate has a molecular weight of 1203.58 g/mol, XLogP of 15.68, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate is sourced from PubChem (CID 45102463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).