[(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate

C30H34O5S — CID 67895443

About [(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate

[(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate (PubChem CID 67895443) has the molecular formula C30H34O5S and a molecular weight of 506.66 g/mol. Its IUPAC name is [(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
• PubChem CID: 67895443
• Molecular Formula: C30H34O5S
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.21
• IUPAC Name: [(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
• SMILES: COc1cc2c(c(S(=O)(=O)c3ccccc3)c1)[C@H]1CC[C@@]3(C)[C@]4(C=C(C)[C@]3(OC(C)=O)CC4)[C@@H]1CC2
• InChI: InChI=1S/C30H34O5S/c1-19-18-29-14-15-30(19,35-20(2)31)28(29,3)13-12-24-25(29)11-10-21-16-22(34-4)17-26(27(21)24)36(32,33)23-8-6-5-7-9-23/h5-9,16-18,24-25H,10-15H2,1-4H3/t24-,25+,28-,29+,30+/m0/s1
• InChIKey: DBQDKBWAYHJCLV-UKKHBYOISA-N
• XLogP: 6.02
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate?

The IUPAC name of [(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate (CID 67895443) is [(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate.

What is the SMILES notation for [(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate?

The canonical SMILES for [(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate is COc1cc2c(c(S(=O)(=O)c3ccccc3)c1)[C@H]1CC[C@@]3(C)[C@]4(C=C(C)[C@]3(OC(C)=O)CC4)[C@@H]1CC2.

What is the InChIKey of [(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate?

The InChIKey is DBQDKBWAYHJCLV-UKKHBYOISA-N. The full InChI is InChI=1S/C30H34O5S/c1-19-18-29-14-15-30(19,35-20(2)31)28(29,3)13-12-24-25(29)11-10-21-16-22(34-4)17-26(27(21)24)36(32,33)23-8-6-5-7-9-23/h5-9,16-18,24-25H,10-15H2,1-4H3/t24-,25+,28-,29+,30+/m0/s1.

What are the key properties of [(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate?

[(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate has a molecular weight of 506.66 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,11S,14S,15R)-9-(benzenesulfonyl)-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate is sourced from PubChem (CID 67895443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).