dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate

C32H43NO5 — CID 134158612

IUPACdimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@H]3C(C=C2C(C)C)(CC[C@@H]2[C@]3(C)CCC[C@@]2(C)C(=O)Nc2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C32H43NO5/c1-19(2)22-18-32-16-13-23-30(3,14-10-15-31(23,4)29(36)33-20-11-8-7-9-12-20)24(32)17-21(22)25(27(34)37-5)26(32)28(35)38-6/h7-9,11-12,18-19,21,23-26H,10,13-17H2,1-6H3,(H,33,36)/t21-,23+,24+,25-,26+,30-,31+,32?/m0/s1
InChIKeyPVVKYSGZAXTNRB-VWYCQLGSSA-N
MW521.70 g/mol
LogP6.03
Rot. Bonds5

About dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate

dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate (PubChem CID 134158612) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate
PubChem CID134158612
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Namedimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@H]3C(C=C2C(C)C)(CC[C@@H]2[C@]3(C)CCC[C@@]2(C)C(=O)Nc2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C32H43NO5/c1-19(2)22-18-32-16-13-23-30(3,14-10-15-31(23,4)29(36)33-20-11-8-7-9-12-20)24(32)17-21(22)25(27(34)37-5)26(32)28(35)38-6/h7-9,11-12,18-19,21,23-26H,10,13-17H2,1-6H3,(H,33,36)/t21-,23+,24+,25-,26+,30-,31+,32?/m0/s1
InChIKeyPVVKYSGZAXTNRB-VWYCQLGSSA-N
XLogP6.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate?
The IUPAC name of dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate (CID 134158612) is dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate.
What is the SMILES notation for dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate?
The canonical SMILES for dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate is COC(=O)[C@H]1[C@H]2C[C@H]3C(C=C2C(C)C)(CC[C@@H]2[C@]3(C)CCC[C@@]2(C)C(=O)Nc2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate?
The InChIKey is PVVKYSGZAXTNRB-VWYCQLGSSA-N. The full InChI is InChI=1S/C32H43NO5/c1-19(2)22-18-32-16-13-23-30(3,14-10-15-31(23,4)29(36)33-20-11-8-7-9-12-20)24(32)17-21(22)25(27(34)37-5)26(32)28(35)38-6/h7-9,11-12,18-19,21,23-26H,10,13-17H2,1-6H3,(H,33,36)/t21-,23+,24+,25-,26+,30-,31+,32?/m0/s1.
What are the key properties of dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate?
dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate has a molecular weight of 521.70 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,5R,9R,10R,12R,13S,14S)-5,9-dimethyl-5-(phenylcarbamoyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate is sourced from PubChem (CID 134158612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).