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

C31H35Cl3O5S — CID 160598186

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

(4R,6R,8S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(2,4,5-trichlorophenyl)sulfanylacetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 160598186) has the molecular formula C31H35Cl3O5S and a molecular weight of 626.04 g/mol. Its IUPAC name is (4R,6R,8S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(2,4,5-trichlorophenyl)sulfanylacetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (4R,6R,8S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(2,4,5-trichlorophenyl)sulfanylacetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 160598186
• Molecular Formula: C31H35Cl3O5S
• Molecular Weight: 626.04 g/mol
• Exact Mass: 624.13
• IUPAC Name: (4R,6R,8S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(2,4,5-trichlorophenyl)sulfanylacetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2cc(Cl)c(Cl)cc2Cl)O1
• InChI: InChI=1S/C31H35Cl3O5S/c1-4-5-27-38-26-11-19-18-7-6-16-10-17(35)8-9-29(16,2)28(18)23(36)14-30(19,3)31(26,39-27)25(37)15-40-24-13-21(33)20(32)12-22(24)34/h8-10,12-13,18-19,23,26-28,36H,4-7,11,14-15H2,1-3H3/t18?,19?,23?,26-,27-,28?,29?,30?,31-/m1/s1
• InChIKey: MMKXIJYLHDOSED-LSFBMEDOSA-N
• XLogP: 7.48
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.04
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,6R,8S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(2,4,5-trichlorophenyl)sulfanylacetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 160598186) is (4R,6R,8S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(2,4,5-trichlorophenyl)sulfanylacetyl]-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,6R,8S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(2,4,5-trichlorophenyl)sulfanylacetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (4R,6R,8S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(2,4,5-trichlorophenyl)sulfanylacetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2cc(Cl)c(Cl)cc2Cl)O1.

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

The InChIKey is MMKXIJYLHDOSED-LSFBMEDOSA-N. The full InChI is InChI=1S/C31H35Cl3O5S/c1-4-5-27-38-26-11-19-18-7-6-16-10-17(35)8-9-29(16,2)28(18)23(36)14-30(19,3)31(26,39-27)25(37)15-40-24-13-21(33)20(32)12-22(24)34/h8-10,12-13,18-19,23,26-28,36H,4-7,11,14-15H2,1-3H3/t18?,19?,23?,26-,27-,28?,29?,30?,31-/m1/s1.

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

(4R,6R,8S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(2,4,5-trichlorophenyl)sulfanylacetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 626.04 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R,8S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(2,4,5-trichlorophenyl)sulfanylacetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 160598186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).