[(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate

C26H39NO3 — CID 118691065

About [(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate

[(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate (PubChem CID 118691065) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 118691065
• Molecular Formula: C26H39NO3
• Molecular Weight: 413.60 g/mol
• Exact Mass: 413.29
• IUPAC Name: [(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
• SMILES: CC(=O)NC1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H39NO3/c1-16(28)27-22-10-9-20-19-8-7-17-15-18(30-23(29)24(2,3)4)11-13-25(17,5)21(19)12-14-26(20,22)6/h7,10,18-21H,8-9,11-15H2,1-6H3,(H,27,28)/t18-,19-,20-,21-,25-,26-/m0/s1
• InChIKey: AQUFQIJMGJXQPP-PAASFTFBSA-N
• XLogP: 5.54
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate (CID 118691065) is [(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate is CC(=O)NC1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate?

The InChIKey is AQUFQIJMGJXQPP-PAASFTFBSA-N. The full InChI is InChI=1S/C26H39NO3/c1-16(28)27-22-10-9-20-19-8-7-17-15-18(30-23(29)24(2,3)4)11-13-25(17,5)21(19)12-14-26(20,22)6/h7,10,18-21H,8-9,11-15H2,1-6H3,(H,27,28)/t18-,19-,20-,21-,25-,26-/m0/s1.

What are the key properties of [(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate?

[(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate has a molecular weight of 413.60 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118691065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).