[(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C27H34O3S — CID 135050585

About [(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 135050585) has the molecular formula C27H34O3S and a molecular weight of 438.63 g/mol. Its IUPAC name is [(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 135050585
• Molecular Formula: C27H34O3S
• Molecular Weight: 438.63 g/mol
• Exact Mass: 438.22
• IUPAC Name: [(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1CC[C@@H]2C3CC[C@]4(C)C(C(=O)Sc5ccccc5)=CCC4C3CC[C@H]2C1
• InChI: InChI=1S/C27H34O3S/c1-17(28)30-19-9-11-21-18(16-19)8-10-23-22(21)14-15-27(2)24(23)12-13-25(27)26(29)31-20-6-4-3-5-7-20/h3-7,13,18-19,21-24H,8-12,14-16H2,1-2H3/t18-,19?,21-,22?,23?,24?,27-/m0/s1
• InChIKey: XSEDMPIBBPRQCD-HXFTWQHWSA-N
• XLogP: 6.43
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.63
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 135050585) is [(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@H]2C3CC[C@]4(C)C(C(=O)Sc5ccccc5)=CCC4C3CC[C@H]2C1.

What is the InChIKey of [(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is XSEDMPIBBPRQCD-HXFTWQHWSA-N. The full InChI is InChI=1S/C27H34O3S/c1-17(28)30-19-9-11-21-18(16-19)8-10-23-22(21)14-15-27(2)24(23)12-13-25(27)26(29)31-20-6-4-3-5-7-20/h3-7,13,18-19,21-24H,8-12,14-16H2,1-2H3/t18-,19?,21-,22?,23?,24?,27-/m0/s1.

What are the key properties of [(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?

[(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 438.63 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 135050585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).