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

C55H94O23 — CID 129087422

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

(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol (PubChem CID 129087422) has the molecular formula C55H94O23 and a molecular weight of 1123.33 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
• PubChem CID: 129087422
• Molecular Formula: C55H94O23
• Molecular Weight: 1123.33 g/mol
• Exact Mass: 1122.62
• IUPAC Name: (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
• SMILES: CC[C@@H]1O[C@H](O[C@H]2[C@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5CC=C6C(CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)[C@H](O)C[C@]34C)C(C)(C)O)O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C55H94O23/c1-10-27-35(59)39(63)45(69)49(72-27)78-46-42(66)38(62)30(22-71-47-43(67)40(64)36(60)28(20-56)73-47)75-50(46)77-34(52(5,6)70)15-11-23(2)24-17-18-53(7)31-14-12-25-26(55(31,9)32(58)19-54(24,53)8)13-16-33(51(25,3)4)76-48-44(68)41(65)37(61)29(21-57)74-48/h12,23-24,26-50,56-70H,10-11,13-22H2,1-9H3/t23-,24?,26?,27+,28-,29-,30-,31?,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46-,47+,48+,49-,50+,53+,54-,55+/m1/s1
• InChIKey: GWSKBAXCTNVXTO-AHSVCFIZSA-N
• XLogP: -1.81
• TPSA: 377.29 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.33
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol (CID 129087422) is (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol.

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

The canonical SMILES for (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol is CC[C@@H]1O[C@H](O[C@H]2[C@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5CC=C6C(CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)[C@H](O)C[C@]34C)C(C)(C)O)O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is GWSKBAXCTNVXTO-AHSVCFIZSA-N. The full InChI is InChI=1S/C55H94O23/c1-10-27-35(59)39(63)45(69)49(72-27)78-46-42(66)38(62)30(22-71-47-43(67)40(64)36(60)28(20-56)73-47)75-50(46)77-34(52(5,6)70)15-11-23(2)24-17-18-53(7)31-14-12-25-26(55(31,9)32(58)19-54(24,53)8)13-16-33(51(25,3)4)76-48-44(68)41(65)37(61)29(21-57)74-48/h12,23-24,26-50,56-70H,10-11,13-22H2,1-9H3/t23-,24?,26?,27+,28-,29-,30-,31?,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46-,47+,48+,49-,50+,53+,54-,55+/m1/s1.

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

(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol has a molecular weight of 1123.33 g/mol, XLogP of -1.81, 17 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol is sourced from PubChem (CID 129087422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).