(8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C31H46O2 — CID 134850619

About (8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 134850619) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 134850619
• Molecular Formula: C31H46O2
• Molecular Weight: 450.71 g/mol
• Exact Mass: 450.35
• IUPAC Name: (8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: CCCCCCCCCCCCC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C31H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-29(32)24-15-16-25-23(22-24)14-17-27-26(25)20-21-31(2)28(27)18-19-30(31)33/h15-16,22,26-28H,3-14,17-21H2,1-2H3/t26-,27-,28+,31+/m1/s1
• InChIKey: QYKLNXAHKZENFY-IEVQEWPMSA-N
• XLogP: 8.61
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.71
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 134850619) is (8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCCCCCCCCCCCC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is QYKLNXAHKZENFY-IEVQEWPMSA-N. The full InChI is InChI=1S/C31H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-29(32)24-15-16-25-23(22-24)14-17-27-26(25)20-21-31(2)28(27)18-19-30(31)33/h15-16,22,26-28H,3-14,17-21H2,1-2H3/t26-,27-,28+,31+/m1/s1.

What are the key properties of (8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 450.71 g/mol, XLogP of 8.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-13-methyl-3-tridecanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 134850619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).