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

C36H62O10 — CID 85237398

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

2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 85237398) has the molecular formula C36H62O10 and a molecular weight of 654.88 g/mol. Its IUPAC name is 2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 85237398
• Molecular Formula: C36H62O10
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.43
• IUPAC Name: 2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1CCC1C3(C)C(O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C
• InChI: InChI=1S/C36H62O10/c1-18(2)21(38)12-16-35(7,44)20-11-14-33(5)19(20)9-10-24-34(33,6)15-13-23-32(3,4)30(28(42)29(43)36(23,24)8)46-31-27(41)26(40)25(39)22(17-37)45-31/h19-31,37-44H,1,9-17H2,2-8H3
• InChIKey: MFYBZVKJMFAPNF-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.88
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 85237398) is 2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for 2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1CCC1C3(C)C(O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C.

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

The InChIKey is MFYBZVKJMFAPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O10/c1-18(2)21(38)12-16-35(7,44)20-11-14-33(5)19(20)9-10-24-34(33,6)15-13-23-32(3,4)30(28(42)29(43)36(23,24)8)46-31-27(41)26(40)25(39)22(17-37)45-31/h19-31,37-44H,1,9-17H2,2-8H3.

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

2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 654.88 g/mol, XLogP of 2.27, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 85237398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).