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

C24H34O4 — CID 57288075

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

[(1S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 57288075) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(1S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(1S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 57288075
• Molecular Formula: C24H34O4
• Molecular Weight: 386.53 g/mol
• Exact Mass: 386.25
• IUPAC Name: [(1S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)OC1=CC2=CC[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/C24H34O4/c1-14-12-18(27-15(2)25)13-17-6-7-19-20-8-9-22(28-16(3)26)23(20,4)11-10-21(19)24(14,17)5/h6,13-14,19-22H,7-12H2,1-5H3/t14-,19-,20-,21-,22-,23-,24-/m0/s1
• InChIKey: UJKMZWWZICUKNY-LOZIVNRHSA-N
• XLogP: 5.18
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.53
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(1S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 57288075) is [(1S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

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

The canonical SMILES for [(1S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1=CC2=CC[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 [(1S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is UJKMZWWZICUKNY-LOZIVNRHSA-N. The full InChI is InChI=1S/C24H34O4/c1-14-12-18(27-15(2)25)13-17-6-7-19-20-8-9-22(28-16(3)26)23(20,4)11-10-21(19)24(14,17)5/h6,13-14,19-22H,7-12H2,1-5H3/t14-,19-,20-,21-,22-,23-,24-/m0/s1.

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

[(1S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 386.53 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-1,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 57288075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).