(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C53H90O24 — CID 162843165

About (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162843165) has the molecular formula C53H90O24 and a molecular weight of 1111.28 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162843165
• Molecular Formula: C53H90O24
• Molecular Weight: 1111.28 g/mol
• Exact Mass: 1110.58
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)(O)/C=C/C[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C53H90O24/c1-48(2,69)12-9-13-53(8,77-47-40(67)36(63)34(61)28(74-47)21-71-44-38(65)32(59)25(58)20-70-44)22-10-14-52(7)31(22)23(56)16-30-50(5)17-24(57)43(49(3,4)29(50)11-15-51(30,52)6)76-46-41(68)37(64)42(27(19-55)73-46)75-45-39(66)35(62)33(60)26(18-54)72-45/h9,12,22-47,54-69H,10-11,13-21H2,1-8H3/b12-9+/t22-,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,50-,51+,52+,53-/m0/s1
• InChIKey: IFGLLRAZXJAUSN-FZHZWBLNSA-N
• XLogP: -3.62
• TPSA: 397.52 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.28
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

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 (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162843165) is (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(O)/C=C/C[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is IFGLLRAZXJAUSN-FZHZWBLNSA-N. The full InChI is InChI=1S/C53H90O24/c1-48(2,69)12-9-13-53(8,77-47-40(67)36(63)34(61)28(74-47)21-71-44-38(65)32(59)25(58)20-70-44)22-10-14-52(7)31(22)23(56)16-30-50(5)17-24(57)43(49(3,4)29(50)11-15-51(30,52)6)76-46-41(68)37(64)42(27(19-55)73-46)75-45-39(66)35(62)33(60)26(18-54)72-45/h9,12,22-47,54-69H,10-11,13-21H2,1-8H3/b12-9+/t22-,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,50-,51+,52+,53-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1111.28 g/mol, XLogP of -3.62, 15 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162843165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).