dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate

C28H42O5 — CID 122190712

IUPACdimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate
SMILESCOC(=O)[C@]12CC[C@H](O)[C@H]1[C@@]13C=C(C(C)C)[C@@H]2C[C@@H]1[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@@H]1CC3
InChIInChI=1S/C28H42O5/c1-16(2)17-15-27-12-9-20-25(3,10-7-11-26(20,4)23(30)32-5)21(27)14-18(17)28(24(31)33-6)13-8-19(29)22(27)28/h15-16,18-22,29H,7-14H2,1-6H3/t18-,19-,20+,21+,22-,25-,26+,27-,28-/m0/s1
InChIKeyYTECGENIWDLEEA-AFFCCDQUSA-N
MW458.64 g/mol
LogP4.91
Rot. Bonds3

About dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate

dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate (PubChem CID 122190712) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate
PubChem CID122190712
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Namedimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate
SMILESCOC(=O)[C@]12CC[C@H](O)[C@H]1[C@@]13C=C(C(C)C)[C@@H]2C[C@@H]1[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@@H]1CC3
InChIInChI=1S/C28H42O5/c1-16(2)17-15-27-12-9-20-25(3,10-7-11-26(20,4)23(30)32-5)21(27)14-18(17)28(24(31)33-6)13-8-19(29)22(27)28/h15-16,18-22,29H,7-14H2,1-6H3/t18-,19-,20+,21+,22-,25-,26+,27-,28-/m0/s1
InChIKeyYTECGENIWDLEEA-AFFCCDQUSA-N
XLogP4.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate?
The IUPAC name of dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate (CID 122190712) is dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate is COC(=O)[C@]12CC[C@H](O)[C@H]1[C@@]13C=C(C(C)C)[C@@H]2C[C@@H]1[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@@H]1CC3.
What is the InChIKey of dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate?
The InChIKey is YTECGENIWDLEEA-AFFCCDQUSA-N. The full InChI is InChI=1S/C28H42O5/c1-16(2)17-15-27-12-9-20-25(3,10-7-11-26(20,4)23(30)32-5)21(27)14-18(17)28(24(31)33-6)13-8-19(29)22(27)28/h15-16,18-22,29H,7-14H2,1-6H3/t18-,19-,20+,21+,22-,25-,26+,27-,28-/m0/s1.
What are the key properties of dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate?
dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate has a molecular weight of 458.64 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate is sourced from PubChem (CID 122190712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).