2-[5-hydroxy-2-[[12-hydroxy-17-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C48H82O19 — CID 162894095

About 2-[5-hydroxy-2-[[12-hydroxy-17-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

2-[5-hydroxy-2-[[12-hydroxy-17-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162894095) has the molecular formula C48H82O19 and a molecular weight of 963.16 g/mol. Its IUPAC name is 2-[5-hydroxy-2-[[12-hydroxy-17-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5-hydroxy-2-[[12-hydroxy-17-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162894095
• Molecular Formula: C48H82O19
• Molecular Weight: 963.16 g/mol
• Exact Mass: 962.55
• IUPAC Name: 2-[5-hydroxy-2-[[12-hydroxy-17-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC(O)C4C(C6(C)CC(O)C(C(C)(C)O)O6)CCC45C)C3(C)CO)OC(CO)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C48H82O19/c1-20-30(53)33(56)35(58)40(61-20)65-37-32(55)25(18-49)63-42(38(37)66-41-36(59)34(57)31(54)21(2)62-41)64-28-12-13-44(5)26(45(28,6)19-50)11-15-46(7)27(44)16-23(51)29-22(10-14-47(29,46)8)48(9)17-24(52)39(67-48)43(3,4)60/h20-42,49-60H,10-19H2,1-9H3
• InChIKey: LITHRABIJOQIFH-UHFFFAOYSA-N
• XLogP: -0.82
• TPSA: 307.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.16
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2-[[12-hydroxy-17-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[5-hydroxy-2-[[12-hydroxy-17-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 162894095) is 2-[5-hydroxy-2-[[12-hydroxy-17-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for 2-[5-hydroxy-2-[[12-hydroxy-17-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC(O)C4C(C6(C)CC(O)C(C(C)(C)O)O6)CCC45C)C3(C)CO)OC(CO)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O.

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

The InChIKey is LITHRABIJOQIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82O19/c1-20-30(53)33(56)35(58)40(61-20)65-37-32(55)25(18-49)63-42(38(37)66-41-36(59)34(57)31(54)21(2)62-41)64-28-12-13-44(5)26(45(28,6)19-50)11-15-46(7)27(44)16-23(51)29-22(10-14-47(29,46)8)48(9)17-24(52)39(67-48)43(3,4)60/h20-42,49-60H,10-19H2,1-9H3.

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

2-[5-hydroxy-2-[[12-hydroxy-17-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 963.16 g/mol, XLogP of -0.82, 10 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-hydroxy-2-[[12-hydroxy-17-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162894095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).