[(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate

C31H50O5 — CID 141021771

About [(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate

[(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate (PubChem CID 141021771) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is [(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate.

Molecular Properties

• Compound Name: [(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate
• PubChem CID: 141021771
• Molecular Formula: C31H50O5
• Molecular Weight: 502.74 g/mol
• Exact Mass: 502.37
• IUPAC Name: [(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate
• SMILES: CC(=O)OC(OC(C)=O)C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H50O5/c1-19(10-15-28(34)20(2)29(35-21(3)32)36-22(4)33)25-13-14-26-24-12-11-23-9-7-8-17-30(23,5)27(24)16-18-31(25,26)6/h19-20,23-27,29H,7-18H2,1-6H3/t19-,20?,23+,24+,25-,26+,27+,30+,31-/m1/s1
• InChIKey: DNAAREFIMZGBBV-FBOYEVOLSA-N
• XLogP: 7.11
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate?

The IUPAC name of [(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate (CID 141021771) is [(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate.

What is the SMILES notation for [(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate?

The canonical SMILES for [(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate is CC(=O)OC(OC(C)=O)C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate?

The InChIKey is DNAAREFIMZGBBV-FBOYEVOLSA-N. The full InChI is InChI=1S/C31H50O5/c1-19(10-15-28(34)20(2)29(35-21(3)32)36-22(4)33)25-13-14-26-24-12-11-23-9-7-8-17-30(23,5)27(24)16-18-31(25,26)6/h19-20,23-27,29H,7-18H2,1-6H3/t19-,20?,23+,24+,25-,26+,27+,30+,31-/m1/s1.

What are the key properties of [(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate?

[(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate has a molecular weight of 502.74 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-1-acetyloxy-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptyl] acetate is sourced from PubChem (CID 141021771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).