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

C25H38O4 — CID 174254345

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

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl 3-methylbutanoate (PubChem CID 174254345) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl 3-methylbutanoate
• PubChem CID: 174254345
• Molecular Formula: C25H38O4
• Molecular Weight: 402.58 g/mol
• Exact Mass: 402.28
• IUPAC Name: [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl 3-methylbutanoate
• SMILES: CC(C)CC(=O)OCO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H38O4/c1-16(2)13-23(27)29-15-28-22-8-7-20-19-6-5-17-14-18(26)9-11-24(17,3)21(19)10-12-25(20,22)4/h14,16,19-22H,5-13,15H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1
• InChIKey: VDAMYCLRWOBBKL-BKWLFHPQSA-N
• XLogP: 5.45
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl 3-methylbutanoate (CID 174254345) is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl 3-methylbutanoate.

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

The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl 3-methylbutanoate is CC(C)CC(=O)OCO[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is VDAMYCLRWOBBKL-BKWLFHPQSA-N. The full InChI is InChI=1S/C25H38O4/c1-16(2)13-23(27)29-15-28-22-8-7-20-19-6-5-17-14-18(26)9-11-24(17,3)21(19)10-12-25(20,22)4/h14,16,19-22H,5-13,15H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1.

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

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl 3-methylbutanoate has a molecular weight of 402.58 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxymethyl 3-methylbutanoate is sourced from PubChem (CID 174254345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).