2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane

C33H46O4 — CID 10744192

About 2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane

2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane (PubChem CID 10744192) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is 2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane.

Molecular Properties

• Compound Name: 2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
• PubChem CID: 10744192
• Molecular Formula: C33H46O4
• Molecular Weight: 506.73 g/mol
• Exact Mass: 506.34
• IUPAC Name: 2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
• SMILES: CCCC#C[C@]1(OC2CCCCO2)CC[C@H]2[C@@H]3CCc4cc(OC5CCCCO5)ccc4[C@H]3CC[C@@]21C
• InChI: InChI=1S/C33H46O4/c1-3-4-7-18-33(37-31-11-6-9-22-35-31)20-17-29-28-14-12-24-23-25(36-30-10-5-8-21-34-30)13-15-26(24)27(28)16-19-32(29,33)2/h13,15,23,27-31H,3-6,8-12,14,16-17,19-22H2,1-2H3/t27-,28-,29+,30?,31?,32+,33+/m1/s1
• InChIKey: OUEHHKPAXIPYCK-IQYZRWIBSA-N
• XLogP: 7.53
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.73
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane?

The IUPAC name of 2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane (CID 10744192) is 2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane.

What is the SMILES notation for 2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane?

The canonical SMILES for 2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane is CCCC#C[C@]1(OC2CCCCO2)CC[C@H]2[C@@H]3CCc4cc(OC5CCCCO5)ccc4[C@H]3CC[C@@]21C.

What is the InChIKey of 2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane?

The InChIKey is OUEHHKPAXIPYCK-IQYZRWIBSA-N. The full InChI is InChI=1S/C33H46O4/c1-3-4-7-18-33(37-31-11-6-9-22-35-31)20-17-29-28-14-12-24-23-25(36-30-10-5-8-21-34-30)13-15-26(24)27(28)16-19-32(29,33)2/h13,15,23,27-31H,3-6,8-12,14,16-17,19-22H2,1-2H3/t27-,28-,29+,30?,31?,32+,33+/m1/s1.

What are the key properties of 2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane?

2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane has a molecular weight of 506.73 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane is sourced from PubChem (CID 10744192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).