(1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione

C27H44O2 — CID 10597143

About (1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione

(1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione (PubChem CID 10597143) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione.

Molecular Properties

• Compound Name: (1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione
• PubChem CID: 10597143
• Molecular Formula: C27H44O2
• Molecular Weight: 400.65 g/mol
• Exact Mass: 400.33
• IUPAC Name: (1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione
• SMILES: C=C1CCC(=O)CC(=O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21
• InChI: InChI=1S/C27H44O2/c1-18(2)7-6-8-20(4)25-13-14-26-24-12-11-22(29)17-21(28)10-9-19(3)23(24)15-16-27(25,26)5/h18,20,23-26H,3,6-17H2,1-2,4-5H3/t20-,23-,24-,25-,26+,27-/m1/s1
• InChIKey: XGZCQFPDYBJRGD-IHAALCJSSA-N
• XLogP: 7.17
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione?

The IUPAC name of (1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione (CID 10597143) is (1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione.

What is the SMILES notation for (1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione?

The canonical SMILES for (1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione is C=C1CCC(=O)CC(=O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21.

What is the InChIKey of (1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione?

The InChIKey is XGZCQFPDYBJRGD-IHAALCJSSA-N. The full InChI is InChI=1S/C27H44O2/c1-18(2)7-6-8-20(4)25-13-14-26-24-12-11-22(29)17-21(28)10-9-19(3)23(24)15-16-27(25,26)5/h18,20,23-26H,3,6-17H2,1-2,4-5H3/t20-,23-,24-,25-,26+,27-/m1/s1.

What are the key properties of (1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione?

(1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione has a molecular weight of 400.65 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,10R,11S,14R,15R)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-2-methylidenetricyclo[8.7.0.011,15]heptadecane-5,7-dione is sourced from PubChem (CID 10597143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).