2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol

C36H60O6 — CID 162928267

About 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol

2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol (PubChem CID 162928267) has the molecular formula C36H60O6 and a molecular weight of 588.87 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol
• PubChem CID: 162928267
• Molecular Formula: C36H60O6
• Molecular Weight: 588.87 g/mol
• Exact Mass: 588.44
• IUPAC Name: 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol
• SMILES: C=C(CCC=C(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4CC(O)C(O)C(CO)O4)C(C)(C)C3CCC12C
• InChI: InChI=1S/C36H60O6/c1-21(2)10-9-11-22(3)23-12-16-36(8)31(23)24(38)18-28-34(6)15-14-29(33(4,5)27(34)13-17-35(28,36)7)42-30-19-25(39)32(40)26(20-37)41-30/h10,23-32,37-40H,3,9,11-20H2,1-2,4-8H3
• InChIKey: UZRSSXUIXNCYLP-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.87
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol?

The IUPAC name of 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol (CID 162928267) is 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol?

The canonical SMILES for 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol is C=C(CCC=C(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4CC(O)C(O)C(CO)O4)C(C)(C)C3CCC12C.

What is the InChIKey of 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol?

The InChIKey is UZRSSXUIXNCYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O6/c1-21(2)10-9-11-22(3)23-12-16-36(8)31(23)24(38)18-28-34(6)15-14-29(33(4,5)27(34)13-17-35(28,36)7)42-30-19-25(39)32(40)26(20-37)41-30/h10,23-32,37-40H,3,9,11-20H2,1-2,4-8H3.

What are the key properties of 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol?

2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol has a molecular weight of 588.87 g/mol, XLogP of 6.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4-diol is sourced from PubChem (CID 162928267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).