[(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C29H46O3 — CID 90726621

About [(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 90726621) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is [(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 90726621
• Molecular Formula: C29H46O3
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.34
• IUPAC Name: [(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CCCCCCCC[C@H]1CCC2C3C(=O)CC4=CC(OC(C)=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C29H46O3/c1-5-6-7-8-9-10-11-21-12-13-24-27-25(15-17-28(21,24)3)29(4)16-14-23(32-20(2)30)18-22(29)19-26(27)31/h18,21,23-25,27H,5-17,19H2,1-4H3/t21-,23?,24?,25?,27?,28+,29-/m0/s1
• InChIKey: LAYLUBMINIHSQT-CXJVLFBRSA-N
• XLogP: 7.43
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 90726621) is [(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CCCCCCCC[C@H]1CCC2C3C(=O)CC4=CC(OC(C)=O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is LAYLUBMINIHSQT-CXJVLFBRSA-N. The full InChI is InChI=1S/C29H46O3/c1-5-6-7-8-9-10-11-21-12-13-24-27-25(15-17-28(21,24)3)29(4)16-14-23(32-20(2)30)18-22(29)19-26(27)31/h18,21,23-25,27H,5-17,19H2,1-4H3/t21-,23?,24?,25?,27?,28+,29-/m0/s1.

What are the key properties of [(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

[(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 442.68 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13R,17S)-10,13-dimethyl-17-octyl-7-oxo-1,2,3,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 90726621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).