1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone

C29H30O2 — CID 177458018

About 1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone

1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone (PubChem CID 177458018) has the molecular formula C29H30O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone
• PubChem CID: 177458018
• Molecular Formula: C29H30O2
• Molecular Weight: 410.56 g/mol
• Exact Mass: 410.22
• IUPAC Name: 1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone
• SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@]13C=C[C@]2(c1ccccc1)C(C(C)=O)=C3
• InChI: InChI=1S/C29H30O2/c1-19(30)26-18-28-15-16-29(26,21-7-5-4-6-8-21)27(28,2)14-13-24-23-11-10-22(31-3)17-20(23)9-12-25(24)28/h4-8,10-11,15-18,24-25H,9,12-14H2,1-3H3/t24-,25-,27+,28+,29+/m1/s1
• InChIKey: ITPMXQOCEOACKU-RNYTVLMMSA-N
• XLogP: 6.16
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.56
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone?

The IUPAC name of 1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone (CID 177458018) is 1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone.

What is the SMILES notation for 1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone?

The canonical SMILES for 1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@]13C=C[C@]2(c1ccccc1)C(C(C)=O)=C3.

What is the InChIKey of 1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone?

The InChIKey is ITPMXQOCEOACKU-RNYTVLMMSA-N. The full InChI is InChI=1S/C29H30O2/c1-19(30)26-18-28-15-16-29(26,21-7-5-4-6-8-21)27(28,2)14-13-24-23-11-10-22(31-3)17-20(23)9-12-25(24)28/h4-8,10-11,15-18,24-25H,9,12-14H2,1-3H3/t24-,25-,27+,28+,29+/m1/s1.

What are the key properties of 1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone?

1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone has a molecular weight of 410.56 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone is sourced from PubChem (CID 177458018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).