2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate

C25H34O6 — CID 53463400

About 2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate

2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate (PubChem CID 53463400) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate.

Molecular Properties

• Compound Name: 2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate
• PubChem CID: 53463400
• Molecular Formula: C25H34O6
• Molecular Weight: 430.54 g/mol
• Exact Mass: 430.24
• IUPAC Name: 2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate
• SMILES: C#CC1(OC(=O)OCC(O)CO)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC
• InChI: InChI=1S/C25H34O6/c1-3-24-11-9-20-19-8-6-17(27)13-16(19)5-7-21(20)22(24)10-12-25(24,4-2)31-23(29)30-15-18(28)14-26/h2,13,18-22,26,28H,3,5-12,14-15H2,1H3
• InChIKey: PPRNUQISAYHHRM-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.54
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate?

The IUPAC name of 2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate (CID 53463400) is 2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate.

What is the SMILES notation for 2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate?

The canonical SMILES for 2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate is C#CC1(OC(=O)OCC(O)CO)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC.

What is the InChIKey of 2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate?

The InChIKey is PPRNUQISAYHHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c1-3-24-11-9-20-19-8-6-17(27)13-16(19)5-7-21(20)22(24)10-12-25(24,4-2)31-23(29)30-15-18(28)14-26/h2,13,18-22,26,28H,3,5-12,14-15H2,1H3.

What are the key properties of 2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate?

2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate has a molecular weight of 430.54 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxypropyl (13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) carbonate is sourced from PubChem (CID 53463400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).