8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate

C30H44O5 — CID 21138129

About 8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate

8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate (PubChem CID 21138129) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is 8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate.

Molecular Properties

• Compound Name: 8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate
• PubChem CID: 21138129
• Molecular Formula: C30H44O5
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.32
• IUPAC Name: 8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate
• SMILES: CC(=O)OCCCCCCCC[C@H]1C[C@]2(C)[C@@H](OC(C)=O)CC[C@H]2[C@@H]2CCC3=CC(=O)CCC3=C12
• InChI: InChI=1S/C30H44O5/c1-20(31)34-17-9-7-5-4-6-8-10-23-19-30(3)27(15-16-28(30)35-21(2)32)26-13-11-22-18-24(33)12-14-25(22)29(23)26/h18,23,26-28H,4-17,19H2,1-3H3/t23-,26-,27-,28-,30-/m0/s1
• InChIKey: BOBGIUZUVHZDMD-NFWZRYHXSA-N
• XLogP: 6.64
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate?

The IUPAC name of 8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate (CID 21138129) is 8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate.

What is the SMILES notation for 8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate?

The canonical SMILES for 8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate is CC(=O)OCCCCCCCC[C@H]1C[C@]2(C)[C@@H](OC(C)=O)CC[C@H]2[C@@H]2CCC3=CC(=O)CCC3=C12.

What is the InChIKey of 8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate?

The InChIKey is BOBGIUZUVHZDMD-NFWZRYHXSA-N. The full InChI is InChI=1S/C30H44O5/c1-20(31)34-17-9-7-5-4-6-8-10-23-19-30(3)27(15-16-28(30)35-21(2)32)26-13-11-22-18-24(33)12-14-25(22)29(23)26/h18,23,26-28H,4-17,19H2,1-3H3/t23-,26-,27-,28-,30-/m0/s1.

What are the key properties of 8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate?

8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate has a molecular weight of 484.68 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]octyl acetate is sourced from PubChem (CID 21138129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).