5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate

C27H38O5 — CID 22941788

About 5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate

5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate (PubChem CID 22941788) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is 5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate.

Molecular Properties

• Compound Name: 5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate
• PubChem CID: 22941788
• Molecular Formula: C27H38O5
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.27
• IUPAC Name: 5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate
• SMILES: CC(=O)OCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@H]12
• InChI: InChI=1S/C27H38O5/c1-17(28)31-14-6-4-5-7-19-15-20-16-21(30)8-9-22(20)23-12-13-27(3)24(26(19)23)10-11-25(27)32-18(2)29/h8-9,16,19,23-26,30H,4-7,10-15H2,1-3H3/t19-,23-,24+,25+,26-,27+/m1/s1
• InChIKey: QIYQDVIBMIRZLA-NJGGNICLSA-N
• XLogP: 5.53
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
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 5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate?

The IUPAC name of 5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate (CID 22941788) is 5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate.

What is the SMILES notation for 5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate?

The canonical SMILES for 5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate is CC(=O)OCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@H]12.

What is the InChIKey of 5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate?

The InChIKey is QIYQDVIBMIRZLA-NJGGNICLSA-N. The full InChI is InChI=1S/C27H38O5/c1-17(28)31-14-6-4-5-7-19-15-20-16-21(30)8-9-22(20)23-12-13-27(3)24(26(19)23)10-11-25(27)32-18(2)29/h8-9,16,19,23-26,30H,4-7,10-15H2,1-3H3/t19-,23-,24+,25+,26-,27+/m1/s1.

What are the key properties of 5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate?

5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate has a molecular weight of 442.60 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl acetate is sourced from PubChem (CID 22941788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).