(4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C35H40O6 — CID 158743067

About (4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 158743067) has the molecular formula C35H40O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is (4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 158743067
• Molecular Formula: C35H40O6
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.28
• IUPAC Name: (4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)COc2cccc3ccccc23)O1
• InChI: InChI=1S/C35H40O6/c1-4-8-31-40-30-18-26-25-14-13-22-17-23(36)15-16-33(22,2)32(25)27(37)19-34(26,3)35(30,41-31)29(38)20-39-28-12-7-10-21-9-5-6-11-24(21)28/h5-7,9-12,15-17,25-27,30-32,37H,4,8,13-14,18-20H2,1-3H3/t25?,26?,27?,30-,31?,32?,33?,34?,35-/m1/s1
• InChIKey: WQYZCAKAYLXYQY-UYJQKQNMSA-N
• XLogP: 5.96
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 158743067) is (4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)COc2cccc3ccccc23)O1.

What is the InChIKey of (4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is WQYZCAKAYLXYQY-UYJQKQNMSA-N. The full InChI is InChI=1S/C35H40O6/c1-4-8-31-40-30-18-26-25-14-13-22-17-23(36)15-16-33(22,2)32(25)27(37)19-34(26,3)35(30,41-31)29(38)20-39-28-12-7-10-21-9-5-6-11-24(21)28/h5-7,9-12,15-17,25-27,30-32,37H,4,8,13-14,18-20H2,1-3H3/t25?,26?,27?,30-,31?,32?,33?,34?,35-/m1/s1.

What are the key properties of (4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 556.70 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8S)-11-hydroxy-9,13-dimethyl-8-(2-naphthalen-1-yloxyacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 158743067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).