2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

C32H52O8 — CID 5208079

About 2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 5208079) has the molecular formula C32H52O8 and a molecular weight of 564.76 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 5208079
• Molecular Formula: C32H52O8
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.37
• IUPAC Name: 2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• SMILES: CC1CC(OC2OC(CO)C(O)C(O)C2O)CC2=CCC3C(CCC4(C)C(C(C)C5CCC(CO)O5)CCC34)C21
• InChI: InChI=1S/C32H52O8/c1-16-12-20(39-31-30(37)29(36)28(35)26(15-34)40-31)13-18-4-6-21-22(27(16)18)10-11-32(3)23(7-8-24(21)32)17(2)25-9-5-19(14-33)38-25/h4,16-17,19-31,33-37H,5-15H2,1-3H3
• InChIKey: JIUUIMUTJSAZJM-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 128.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol (CID 5208079) is 2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol is CC1CC(OC2OC(CO)C(O)C(O)C2O)CC2=CCC3C(CCC4(C)C(C(C)C5CCC(CO)O5)CCC34)C21.

What is the InChIKey of 2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

The InChIKey is JIUUIMUTJSAZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O8/c1-16-12-20(39-31-30(37)29(36)28(35)26(15-34)40-31)13-18-4-6-21-22(27(16)18)10-11-32(3)23(7-8-24(21)32)17(2)25-9-5-19(14-33)38-25/h4,16-17,19-31,33-37H,5-15H2,1-3H3.

What are the key properties of 2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 564.76 g/mol, XLogP of 2.78, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[[17-[1-[5-(hydroxymethyl)oxolan-2-yl]ethyl]-1,13-dimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 5208079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).