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

C54H94O24 — CID 171392433

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

(2R,3R,4S,5S,6S)-2-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6S)-2-hydroxy-6-[(3S,5S,8S,9S,10R,11S,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171392433) has the molecular formula C54H94O24 and a molecular weight of 1127.32 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-2-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6S)-2-hydroxy-6-[(3S,5S,8S,9S,10R,11S,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6S)-2-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6S)-2-hydroxy-6-[(3S,5S,8S,9S,10R,11S,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 171392433
• Molecular Formula: C54H94O24
• Molecular Weight: 1127.32 g/mol
• Exact Mass: 1126.61
• IUPAC Name: (2R,3R,4S,5S,6S)-2-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6S)-2-hydroxy-6-[(3S,5S,8S,9S,10R,11S,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@@H](CC[C@@H](O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](CC[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@@H](O)C[C@]12C
• InChI: InChI=1S/C54H94O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h22-49,55-70H,9-21H2,1-8H3/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-,48-,49-,52-,53+,54-/m0/s1
• InChIKey: DEJJXGZXBXTUPV-XVORBNFPSA-N
• XLogP: -3.15
• TPSA: 397.52 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.32
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5S,6S)-2-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6S)-2-hydroxy-6-[(3S,5S,8S,9S,10R,11S,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171392433) is (2R,3R,4S,5S,6S)-2-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6S)-2-hydroxy-6-[(3S,5S,8S,9S,10R,11S,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4S,5S,6S)-2-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6S)-2-hydroxy-6-[(3S,5S,8S,9S,10R,11S,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@@H](CC[C@@H](O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](CC[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@@H](O)C[C@]12C.

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

The InChIKey is DEJJXGZXBXTUPV-XVORBNFPSA-N. The full InChI is InChI=1S/C54H94O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h22-49,55-70H,9-21H2,1-8H3/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-,48-,49-,52-,53+,54-/m0/s1.

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

(2R,3R,4S,5S,6S)-2-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6S)-2-hydroxy-6-[(3S,5S,8S,9S,10R,11S,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1127.32 g/mol, XLogP of -3.15, 17 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6S)-2-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6S)-2-hydroxy-6-[(3S,5S,8S,9S,10R,11S,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171392433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).