(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid

C47H76O19 — CID 101426723

About (3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid

(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (PubChem CID 101426723) has the molecular formula C47H76O19 and a molecular weight of 945.11 g/mol. Its IUPAC name is (3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
• PubChem CID: 101426723
• Molecular Formula: C47H76O19
• Molecular Weight: 945.11 g/mol
• Exact Mass: 944.50
• IUPAC Name: (3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
• SMILES: CC(C)=CCC[C@@](O)(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H]([C@@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@](C)(C(=O)O)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C47H76O19/c1-21(2)8-7-14-47(61,42(60)66-40-35(56)33(54)31(52)27(19-49)64-40)23-12-16-44(4)22(23)9-10-28-43(3)15-11-24(46(6,41(58)59)29(43)13-17-45(28,44)5)37-36(57)38(25(50)20-62-37)65-39-34(55)32(53)30(51)26(18-48)63-39/h8,22-40,48-57,61H,7,9-20H2,1-6H3,(H,58,59)/t22-,23+,24-,25+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40+,43-,44-,45-,46-,47+/m1/s1
• InChIKey: YKEBVCZUUOMPSG-DSUASYIISA-N
• XLogP: -0.52
• TPSA: 323.05 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.11
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

The IUPAC name of (3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (CID 101426723) is (3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.

What is the SMILES notation for (3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

The canonical SMILES for (3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is CC(C)=CCC[C@@](O)(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H]([C@@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@](C)(C(=O)O)[C@@H]3CC[C@]12C.

What is the InChIKey of (3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

The InChIKey is YKEBVCZUUOMPSG-DSUASYIISA-N. The full InChI is InChI=1S/C47H76O19/c1-21(2)8-7-14-47(61,42(60)66-40-35(56)33(54)31(52)27(19-49)64-40)23-12-16-44(4)22(23)9-10-28-43(3)15-11-24(46(6,41(58)59)29(43)13-17-45(28,44)5)37-36(57)38(25(50)20-62-37)65-39-34(55)32(53)30(51)26(18-48)63-39/h8,22-40,48-57,61H,7,9-20H2,1-6H3,(H,58,59)/t22-,23+,24-,25+,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40+,43-,44-,45-,46-,47+/m1/s1.

What are the key properties of (3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid has a molecular weight of 945.11 g/mol, XLogP of -0.52, 12 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3S,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-17-[(2S)-2-hydroxy-6-methyl-1-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is sourced from PubChem (CID 101426723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).