CID 21133659

C60H99O17Si4 — CID 21133659

IUPAC—
SMILESCCC(C)C(=O)OCC(C)(C)COC(=O)C(C)CC(CC1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O)C(=O)OCCO[Si]1(C)C[Si](C)C[Si](C)C[Si](C)C1
InChIInChI=1S/C60H99O17Si4/c1-16-34(4)51(64)72-27-59(10,11)28-73-52(65)35(5)21-38(53(66)71-19-20-75-81(15)32-79(13)30-78(12)31-80(14)33-81)24-43-49(57(70)76-54(43)67)46-40-22-37(23-41(40)55(68)77-58(7,8)9)45(46)44-36(6)39-25-42(44)48(47(39)50(62)63)56(69)74-29-60(17-2,18-3)26-61/h34-49,61H,16-33H2,1-15H3,(H,62,63)
InChIKeyICXZAAFQSNCBEC-UHFFFAOYSA-N
MW1204.78 g/mol
LogP8.96
Rot. Bonds26

About CID 21133659

CID 21133659 (PubChem CID 21133659) has the molecular formula C60H99O17Si4 and a molecular weight of 1204.78 g/mol.

Molecular Properties

Compound NameCID 21133659
PubChem CID21133659
Molecular FormulaC60H99O17Si4
Molecular Weight1204.78 g/mol
Exact Mass1203.60
IUPAC Name—
SMILESCCC(C)C(=O)OCC(C)(C)COC(=O)C(C)CC(CC1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O)C(=O)OCCO[Si]1(C)C[Si](C)C[Si](C)C[Si](C)C1
InChIInChI=1S/C60H99O17Si4/c1-16-34(4)51(64)72-27-59(10,11)28-73-52(65)35(5)21-38(53(66)71-19-20-75-81(15)32-79(13)30-78(12)31-80(14)33-81)24-43-49(57(70)76-54(43)67)46-40-22-37(23-41(40)55(68)77-58(7,8)9)45(46)44-36(6)39-25-42(44)48(47(39)50(62)63)56(69)74-29-60(17-2,18-3)26-61/h34-49,61H,16-33H2,1-15H3,(H,62,63)
InChIKeyICXZAAFQSNCBEC-UHFFFAOYSA-N
XLogP8.96
TPSA241.63 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.78
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 18716724
CID 18716724
5-[2-(4-Ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18716725
5-[2-(4-Ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18716726
5-[2-(4-Ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxypropoxycarbonyl)-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-[triethylsilyloxy-bis(trimethylsilyloxy)silyl]propoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18716727
5-[2-(4-Ethyl-2,5-dioxooxolan-3-yl)ethyl]-3-(3-hydroxypropoxycarbonyl)-6-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-methyl-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pentyl]-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18716728
CID 20589048
CID 20589048
CID 20589049
CID 20589049
CID 20589050
CID 20589050
CID 20589051
CID 20589051
CID 21133657
CID 21133657
CID 21133658
CID 21133658
CID 23533215
CID 23533215

Frequently Asked Questions

What is the IUPAC name of CID 21133659?
The IUPAC name of CID 21133659 (CID 21133659) is not available.
What is the SMILES notation for CID 21133659?
The canonical SMILES for CID 21133659 is CCC(C)C(=O)OCC(C)(C)COC(=O)C(C)CC(CC1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O)C(=O)OCCO[Si]1(C)C[Si](C)C[Si](C)C[Si](C)C1.
What is the InChIKey of CID 21133659?
The InChIKey is ICXZAAFQSNCBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H99O17Si4/c1-16-34(4)51(64)72-27-59(10,11)28-73-52(65)35(5)21-38(53(66)71-19-20-75-81(15)32-79(13)30-78(12)31-80(14)33-81)24-43-49(57(70)76-54(43)67)46-40-22-37(23-41(40)55(68)77-58(7,8)9)45(46)44-36(6)39-25-42(44)48(47(39)50(62)63)56(69)74-29-60(17-2,18-3)26-61/h34-49,61H,16-33H2,1-15H3,(H,62,63).
What are the key properties of CID 21133659?
CID 21133659 has a molecular weight of 1204.78 g/mol, XLogP of 8.96, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21133659 is sourced from PubChem (CID 21133659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).