(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid

C36H60O9 — CID 132514016

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid (PubChem CID 132514016) has the molecular formula C36H60O9 and a molecular weight of 636.87 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid
• PubChem CID: 132514016
• Molecular Formula: C36H60O9
• Molecular Weight: 636.87 g/mol
• Exact Mass: 636.42
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid
• SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C36H60O9/c1-19(2)10-9-14-36(8,43)20-11-16-35(7)25(20)21(37)18-23-33(5)15-13-24(32(3,4)22(33)12-17-34(23,35)6)44-31-28(40)26(38)27(39)29(45-31)30(41)42/h10,20-29,31,37-40,43H,9,11-18H2,1-8H3,(H,41,42)/t20-,21+,22-,23+,24-,25-,26-,27-,28+,29-,31+,33-,34+,35+,36-/m0/s1
• InChIKey: RIUXTPWPLNGNKT-XCOPOHPQSA-N
• XLogP: 4.42
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.87
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid (CID 132514016) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid is CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C.

What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid?

The InChIKey is RIUXTPWPLNGNKT-XCOPOHPQSA-N. The full InChI is InChI=1S/C36H60O9/c1-19(2)10-9-14-36(8,43)20-11-16-35(7)25(20)21(37)18-23-33(5)15-13-24(32(3,4)22(33)12-17-34(23,35)6)44-31-28(40)26(38)27(39)29(45-31)30(41)42/h10,20-29,31,37-40,43H,9,11-18H2,1-8H3,(H,41,42)/t20-,21+,22-,23+,24-,25-,26-,27-,28+,29-,31+,33-,34+,35+,36-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid has a molecular weight of 636.87 g/mol, XLogP of 4.42, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-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]oxane-2-carboxylic acid is sourced from PubChem (CID 132514016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).