CID 18703972

C39H53O9Si — CID 18703972

IUPAC—
SMILESCC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(COC24OC5C(OCc6ccccc6)C(OC5(O[Si](C)C)O2)C4C(C)(C)C)C13C(=O)O
InChIInChI=1S/C39H53O9Si/c1-22(2)28-16-25-17-35(20-40)27-15-14-23(3)26(27)18-36(25,37(28,35)33(41)42)21-44-38-31(34(4,5)6)29-30(43-19-24-12-10-9-11-13-24)32(46-38)39(45-29,47-38)48-49(7)8/h9-13,16,20,22-23,25-27,29-32H,14-15,17-19,21H2,1-8H3,(H,41,42)
InChIKeyRMXVUOAZKJCWAE-UHFFFAOYSA-N
MW693.93 g/mol
LogP6.58
Rot. Bonds11

About CID 18703972

CID 18703972 (PubChem CID 18703972) has the molecular formula C39H53O9Si and a molecular weight of 693.93 g/mol.

Molecular Properties

Compound NameCID 18703972
PubChem CID18703972
Molecular FormulaC39H53O9Si
Molecular Weight693.93 g/mol
Exact Mass693.35
IUPAC Name—
SMILESCC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(COC24OC5C(OCc6ccccc6)C(OC5(O[Si](C)C)O2)C4C(C)(C)C)C13C(=O)O
InChIInChI=1S/C39H53O9Si/c1-22(2)28-16-25-17-35(20-40)27-15-14-23(3)26(27)18-36(25,37(28,35)33(41)42)21-44-38-31(34(4,5)6)29-30(43-19-24-12-10-9-11-13-24)32(46-38)39(45-29,47-38)48-49(7)8/h9-13,16,20,22-23,25-27,29-32H,14-15,17-19,21H2,1-8H3,(H,41,42)
InChIKeyRMXVUOAZKJCWAE-UHFFFAOYSA-N
XLogP6.58
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.93
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 18703941
CID 18703941
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
9-formyl-2-[[9-hydroxy-8-(2-phenylacetyl)oxy-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 18703967
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
(5R)-9-formyl-2-[(9-hydroxy-8-methoxy-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 10391426
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,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 22082715
2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 23286172
(2S,4R,5R,8R,9S,11S)-2-[[(2R,6R)-4-cyclopropyl-6-methylmorpholin-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 25203893
(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-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 57196184
(1R,4R,5R,8R)-2-[[(3R,3aR,5R,7R,7aS)-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-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 10435521

Frequently Asked Questions

What is the IUPAC name of CID 18703972?
The IUPAC name of CID 18703972 (CID 18703972) is not available.
What is the SMILES notation for CID 18703972?
The canonical SMILES for CID 18703972 is CC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(COC24OC5C(OCc6ccccc6)C(OC5(O[Si](C)C)O2)C4C(C)(C)C)C13C(=O)O.
What is the InChIKey of CID 18703972?
The InChIKey is RMXVUOAZKJCWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53O9Si/c1-22(2)28-16-25-17-35(20-40)27-15-14-23(3)26(27)18-36(25,37(28,35)33(41)42)21-44-38-31(34(4,5)6)29-30(43-19-24-12-10-9-11-13-24)32(46-38)39(45-29,47-38)48-49(7)8/h9-13,16,20,22-23,25-27,29-32H,14-15,17-19,21H2,1-8H3,(H,41,42).
What are the key properties of CID 18703972?
CID 18703972 has a molecular weight of 693.93 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18703972 is sourced from PubChem (CID 18703972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).