2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol

C38H66O8 — CID 162821565

About 2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol

2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol (PubChem CID 162821565) has the molecular formula C38H66O8 and a molecular weight of 650.94 g/mol. Its IUPAC name is 2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 162821565
• Molecular Formula: C38H66O8
• Molecular Weight: 650.94 g/mol
• Exact Mass: 650.48
• IUPAC Name: 2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol
• SMILES: CCC1OC(OC2CC3C(C)(C)C(C)CCC3(C)C3CCC4(C)C(=CCC4C(C)CC(O)C(O)C(C)(C)O)C23C)C(O)C(O)C1O
• InChI: InChI=1S/C38H66O8/c1-11-24-29(40)30(41)31(42)33(45-24)46-28-19-27-34(4,5)21(3)14-16-37(27,9)26-15-17-36(8)22(12-13-25(36)38(26,28)10)20(2)18-23(39)32(43)35(6,7)44/h13,20-24,26-33,39-44H,11-12,14-19H2,1-10H3
• InChIKey: OZNLMUSCHZDBTF-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.94
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of 2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol (CID 162821565) is 2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for 2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol is CCC1OC(OC2CC3C(C)(C)C(C)CCC3(C)C3CCC4(C)C(=CCC4C(C)CC(O)C(O)C(C)(C)O)C23C)C(O)C(O)C1O.

What is the InChIKey of 2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol?

The InChIKey is OZNLMUSCHZDBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66O8/c1-11-24-29(40)30(41)31(42)33(45-24)46-28-19-27-34(4,5)21(3)14-16-37(27,9)26-15-17-36(8)22(12-13-25(36)38(26,28)10)20(2)18-23(39)32(43)35(6,7)44/h13,20-24,26-33,39-44H,11-12,14-19H2,1-10H3.

What are the key properties of 2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol?

2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol has a molecular weight of 650.94 g/mol, XLogP of 4.96, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 162821565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).