(2S,3R,5S,6R)-2-[[(2S,4S,6R)-6-[[(3S,9R,13R,14S)-17-[(3S,6R)-6-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-7-hydroxy-7-methyloct-1-en-3-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,5-diol

C56H94O17 — CID 167113144

About (2S,3R,5S,6R)-2-[[(2S,4S,6R)-6-[[(3S,9R,13R,14S)-17-[(3S,6R)-6-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-7-hydroxy-7-methyloct-1-en-3-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,5-diol

(2S,3R,5S,6R)-2-[[(2S,4S,6R)-6-[[(3S,9R,13R,14S)-17-[(3S,6R)-6-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-7-hydroxy-7-methyloct-1-en-3-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 167113144) has the molecular formula C56H94O17 and a molecular weight of 1039.35 g/mol. Its IUPAC name is (2S,3R,5S,6R)-2-[[(2S,4S,6R)-6-[[(3S,9R,13R,14S)-17-[(3S,6R)-6-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-7-hydroxy-7-methyloct-1-en-3-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,5S,6R)-2-[[(2S,4S,6R)-6-[[(3S,9R,13R,14S)-17-[(3S,6R)-6-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-7-hydroxy-7-methyloct-1-en-3-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 167113144
• Molecular Formula: C56H94O17
• Molecular Weight: 1039.35 g/mol
• Exact Mass: 1038.65
• IUPAC Name: (2S,3R,5S,6R)-2-[[(2S,4S,6R)-6-[[(3S,9R,13R,14S)-17-[(3S,6R)-6-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-7-hydroxy-7-methyloct-1-en-3-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: C=C[C@H](CC[C@@H](O[C@H]1C[C@@H](O)C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)C[C@H]2O)O1)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](O)C[C@@H](COC[C@@H]6O[C@H](CO)[C@@H](O)C[C@H]6O)O5)C4(C)C)[C@]3(C)CC[C@]12C
• InChI: InChI=1S/C56H94O17/c1-9-31(10-14-48(53(4,5)65)73-50-23-33(60)21-35(69-50)29-67-51-42(64)25-40(62)44(27-58)71-51)36-16-17-56(8)46-13-11-37-38(54(46,6)18-19-55(36,56)7)12-15-47(52(37,2)3)72-49-22-32(59)20-34(68-49)28-66-30-45-41(63)24-39(61)43(26-57)70-45/h9,11,31-36,38-51,57-65H,1,10,12-30H2,2-8H3/t31-,32+,33+,34+,35+,36?,38?,39+,40+,41-,42-,43-,44-,45+,46?,47+,48-,49+,50+,51-,54+,55-,56+/m1/s1
• InChIKey: UCNRJOFSUAFZNV-UYYXIZDTSA-N
• XLogP: 4.18
• TPSA: 255.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.35
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,5S,6R)-2-[[(2S,4S,6R)-6-[[(3S,9R,13R,14S)-17-[(3S,6R)-6-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-7-hydroxy-7-methyloct-1-en-3-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 167113144) is (2S,3R,5S,6R)-2-[[(2S,4S,6R)-6-[[(3S,9R,13R,14S)-17-[(3S,6R)-6-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-7-hydroxy-7-methyloct-1-en-3-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,5-diol.

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

The canonical SMILES for (2S,3R,5S,6R)-2-[[(2S,4S,6R)-6-[[(3S,9R,13R,14S)-17-[(3S,6R)-6-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-7-hydroxy-7-methyloct-1-en-3-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,5-diol is C=C[C@H](CC[C@@H](O[C@H]1C[C@@H](O)C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)C[C@H]2O)O1)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@H]5C[C@@H](O)C[C@@H](COC[C@@H]6O[C@H](CO)[C@@H](O)C[C@H]6O)O5)C4(C)C)[C@]3(C)CC[C@]12C.

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

The InChIKey is UCNRJOFSUAFZNV-UYYXIZDTSA-N. The full InChI is InChI=1S/C56H94O17/c1-9-31(10-14-48(53(4,5)65)73-50-23-33(60)21-35(69-50)29-67-51-42(64)25-40(62)44(27-58)71-51)36-16-17-56(8)46-13-11-37-38(54(46,6)18-19-55(36,56)7)12-15-47(52(37,2)3)72-49-22-32(59)20-34(68-49)28-66-30-45-41(63)24-39(61)43(26-57)70-45/h9,11,31-36,38-51,57-65H,1,10,12-30H2,2-8H3/t31-,32+,33+,34+,35+,36?,38?,39+,40+,41-,42-,43-,44-,45+,46?,47+,48-,49+,50+,51-,54+,55-,56+/m1/s1.

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

(2S,3R,5S,6R)-2-[[(2S,4S,6R)-6-[[(3S,9R,13R,14S)-17-[(3S,6R)-6-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-7-hydroxy-7-methyloct-1-en-3-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 1039.35 g/mol, XLogP of 4.18, 19 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5S,6R)-2-[[(2S,4S,6R)-6-[[(3S,9R,13R,14S)-17-[(3S,6R)-6-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-7-hydroxy-7-methyloct-1-en-3-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-2-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 167113144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).