2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C42H72O14 — CID 85419504

About 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 85419504) has the molecular formula C42H72O14 and a molecular weight of 801.02 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 85419504
• Molecular Formula: C42H72O14
• Molecular Weight: 801.02 g/mol
• Exact Mass: 800.49
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC(C)=CC(O)C(O)C(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CC(O)C12C
• InChI: InChI=1S/C42H72O14/c1-19(2)16-23(44)35(51)42(9,52)22-12-15-40(7)21(22)10-11-25-39(6)14-13-28(38(4,5)26(39)17-27(45)41(25,40)8)55-37-34(32(49)30(47)24(18-43)54-37)56-36-33(50)31(48)29(46)20(3)53-36/h16,20-37,43-52H,10-15,17-18H2,1-9H3
• InChIKey: JKFIAZCONDAKDC-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.02
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 85419504) is 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC(C)=CC(O)C(O)C(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CC(O)C12C.

What is the InChIKey of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is JKFIAZCONDAKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72O14/c1-19(2)16-23(44)35(51)42(9,52)22-12-15-40(7)21(22)10-11-25-39(6)14-13-28(38(4,5)26(39)17-27(45)41(25,40)8)55-37-34(32(49)30(47)24(18-43)54-37)56-36-33(50)31(48)29(46)20(3)53-36/h16,20-37,43-52H,10-15,17-18H2,1-9H3.

What are the key properties of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 801.02 g/mol, XLogP of 1.12, 9 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-4,4,8,10,14-pentamethyl-17-(2,3,4-trihydroxy-6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 85419504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).