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

C48H82O17 — CID 73157101

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

2-methyl-6-[[3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 73157101) has the molecular formula C48H82O17 and a molecular weight of 931.17 g/mol. Its IUPAC name is 2-methyl-6-[[3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-methyl-6-[[3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 73157101
• Molecular Formula: C48H82O17
• Molecular Weight: 931.17 g/mol
• Exact Mass: 930.56
• IUPAC Name: 2-methyl-6-[[3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: CC(C)=CCCC(C)(OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C)CC(O)C(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C
• InChI: InChI=1S/C48H82O17/c1-22(2)11-10-16-48(9,65-43-39(59)36(56)33(53)28(63-43)21-60-41-37(57)34(54)31(51)23(3)61-41)25-14-17-46(7)24(25)12-13-30-45(6)19-26(50)40(44(4,5)29(45)15-18-47(30,46)8)64-42-38(58)35(55)32(52)27(20-49)62-42/h11,23-43,49-59H,10,12-21H2,1-9H3
• InChIKey: OYQJMHPQZBESFW-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 277.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.17
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of 2-methyl-6-[[3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (CID 73157101) is 2-methyl-6-[[3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

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

The canonical SMILES for 2-methyl-6-[[3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is CC(C)=CCCC(C)(OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C)CC(O)C(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C.

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

The InChIKey is OYQJMHPQZBESFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82O17/c1-22(2)11-10-16-48(9,65-43-39(59)36(56)33(53)28(63-43)21-60-41-37(57)34(54)31(51)23(3)61-41)25-14-17-46(7)24(25)12-13-30-45(6)19-26(50)40(44(4,5)29(45)15-18-47(30,46)8)64-42-38(58)35(55)32(52)27(20-49)62-42/h11,23-43,49-59H,10,12-21H2,1-9H3.

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

2-methyl-6-[[3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 931.17 g/mol, XLogP of 1.00, 12 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[[3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 73157101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).