(8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

C26H38O5 — CID 11327890

About (8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

(8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (PubChem CID 11327890) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 11327890
• Molecular Formula: C26H38O5
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.27
• IUPAC Name: (8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
• SMILES: COC(C)(C)Oc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)(C)OC)CC[C@@H]12
• InChI: InChI=1S/C26H38O5/c1-24(2,28-6)30-16-8-9-17-18-12-13-26(5)21(19(18)15-22(27)20(17)14-16)10-11-23(26)31-25(3,4)29-7/h8-9,14,18-19,21,23H,10-13,15H2,1-7H3/t18-,19-,21+,23+,26+/m1/s1
• InChIKey: NDGRPDPEFXLMPJ-GUWWBVGFSA-N
• XLogP: 5.71
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	5.71
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 (8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?

The IUPAC name of (8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (CID 11327890) is (8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.

What is the SMILES notation for (8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?

The canonical SMILES for (8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is COC(C)(C)Oc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)(C)OC)CC[C@@H]12.

What is the InChIKey of (8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?

The InChIKey is NDGRPDPEFXLMPJ-GUWWBVGFSA-N. The full InChI is InChI=1S/C26H38O5/c1-24(2,28-6)30-16-8-9-17-18-12-13-26(5)21(19(18)15-22(27)20(17)14-16)10-11-23(26)31-25(3,4)29-7/h8-9,14,18-19,21,23H,10-13,15H2,1-7H3/t18-,19-,21+,23+,26+/m1/s1.

What are the key properties of (8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?

(8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one has a molecular weight of 430.59 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 11327890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).