dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate

C28H38O5 — CID 12016115

IUPACdimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate
SMILESCOC(=O)[C@]12C=CC(=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/C28H38O5/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/h8,13,15-16,18,20-22H,7,9-12,14H2,1-6H3/t18-,20+,21+,22-,25-,26+,27-,28-/m0/s1
InChIKeyODSACEYYALRWCV-UZNDAFBOSA-N
MW454.61 g/mol
LogP4.90
Rot. Bonds3

About dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate

dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate (PubChem CID 12016115) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate
PubChem CID12016115
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Namedimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate
SMILESCOC(=O)[C@]12C=CC(=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/C28H38O5/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/h8,13,15-16,18,20-22H,7,9-12,14H2,1-6H3/t18-,20+,21+,22-,25-,26+,27-,28-/m0/s1
InChIKeyODSACEYYALRWCV-UZNDAFBOSA-N
XLogP4.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.90
H-Bond Donors ≤ 50
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,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-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,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate?
The IUPAC name of dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate (CID 12016115) is dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate is COC(=O)[C@]12C=CC(=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,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate?
The InChIKey is ODSACEYYALRWCV-UZNDAFBOSA-N. The full InChI is InChI=1S/C28H38O5/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/h8,13,15-16,18,20-22H,7,9-12,14H2,1-6H3/t18-,20+,21+,22-,25-,26+,27-,28-/m0/s1.
What are the key properties of dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate?
dimethyl (1S,4R,5R,9R,10R,12S,13S,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate has a molecular weight of 454.61 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 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,17S)-5,9-dimethyl-16-oxo-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-14,18-diene-5,13-dicarboxylate is sourced from PubChem (CID 12016115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).