[(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C25H38O4 — CID 86734739

About [(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 86734739) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is [(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 86734739
• Molecular Formula: C25H38O4
• Molecular Weight: 402.58 g/mol
• Exact Mass: 402.28
• IUPAC Name: [(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC2=C(C)C[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H](C)C1
• InChI: InChI=1S/C25H38O4/c1-14-11-19-20-7-8-23(29-17(4)27)24(20,5)10-9-21(19)25(6)15(2)12-18(13-22(14)25)28-16(3)26/h15,18-21,23H,7-13H2,1-6H3/t15-,18+,19+,20+,21+,23+,24+,25-/m1/s1
• InChIKey: GWESAQKYFYSNIS-WIAVJEEWSA-N
• XLogP: 5.45
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 86734739) is [(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@H]1CC2=C(C)C[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@H](C)C1.

What is the InChIKey of [(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is GWESAQKYFYSNIS-WIAVJEEWSA-N. The full InChI is InChI=1S/C25H38O4/c1-14-11-19-20-7-8-23(29-17(4)27)24(20,5)10-9-21(19)25(6)15(2)12-18(13-22(14)25)28-16(3)26/h15,18-21,23H,7-13H2,1-6H3/t15-,18+,19+,20+,21+,23+,24+,25-/m1/s1.

What are the key properties of [(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?

[(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 402.58 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,6,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 86734739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).