CID 18703941

C48H79O9Si — CID 18703941

IUPAC—
SMILESCCCCCCCCCCCCCCCCOC1C2OC3(O[Si](C)C)OC(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)O)(OC13)C2C(C)(C)C
InChIInChI=1S/C48H79O9Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-52-39-38-40(43(5,6)7)47(55-41(39)48(54-38,56-47)57-58(8)9)53-31-45-29-35-33(4)24-25-36(35)44(30-49)28-34(45)27-37(32(2)3)46(44,45)42(50)51/h27,30,32-36,38-41H,10-26,28-29,31H2,1-9H3,(H,50,51)
InChIKeySJZHUQYGHFESFJ-UHFFFAOYSA-N
MW828.24 g/mol
LogP10.86
Rot. Bonds24

About CID 18703941

CID 18703941 (PubChem CID 18703941) has the molecular formula C48H79O9Si and a molecular weight of 828.24 g/mol.

Molecular Properties

Compound NameCID 18703941
PubChem CID18703941
Molecular FormulaC48H79O9Si
Molecular Weight828.24 g/mol
Exact Mass827.55
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCOC1C2OC3(O[Si](C)C)OC(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)O)(OC13)C2C(C)(C)C
InChIInChI=1S/C48H79O9Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-52-39-38-40(43(5,6)7)47(55-41(39)48(54-38,56-47)57-58(8)9)53-31-45-29-35-33(4)24-25-36(35)44(30-49)28-34(45)27-37(32(2)3)46(44,45)42(50)51/h27,30,32-36,38-41H,10-26,28-29,31H2,1-9H3,(H,50,51)
InChIKeySJZHUQYGHFESFJ-UHFFFAOYSA-N
XLogP10.86
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.24
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 18703972
CID 18703972
benzhydryl 2-[(9-tert-butyl-3-dimethylsilyloxy-8-hexadecoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
CID 173287721
(1S,2R,4S,5S,8S,9R,11S)-2-(decoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 57289620
(1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(heptoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 57280775
benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
CID 173287933
9-formyl-2-[(9-hydroxy-8-propan-2-yloxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 18703944
(1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-2-(2-methylpropoxymethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 15458238
9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 15459986
(1R,2S,4R,5R,8R,9S,11R)-2-[[(1R,3S,5R,7S,8S,9S)-8-acetyloxy-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 139584598
9-formyl-2-[[9-hydroxy-8-(1-hydroxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 18703957
2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 18703948
(1R,2S,4S,5S,6R,8R,9S,11R)-6-fluoro-9-formyl-2-(hexoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 101209585

Frequently Asked Questions

What is the IUPAC name of CID 18703941?
The IUPAC name of CID 18703941 (CID 18703941) is not available.
What is the SMILES notation for CID 18703941?
The canonical SMILES for CID 18703941 is CCCCCCCCCCCCCCCCOC1C2OC3(O[Si](C)C)OC(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)O)(OC13)C2C(C)(C)C.
What is the InChIKey of CID 18703941?
The InChIKey is SJZHUQYGHFESFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H79O9Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-52-39-38-40(43(5,6)7)47(55-41(39)48(54-38,56-47)57-58(8)9)53-31-45-29-35-33(4)24-25-36(35)44(30-49)28-34(45)27-37(32(2)3)46(44,45)42(50)51/h27,30,32-36,38-41H,10-26,28-29,31H2,1-9H3,(H,50,51).
What are the key properties of CID 18703941?
CID 18703941 has a molecular weight of 828.24 g/mol, XLogP of 10.86, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18703941 is sourced from PubChem (CID 18703941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).