(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid

C25H40O8 — CID 170919898

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid (PubChem CID 170919898) has the molecular formula C25H40O8 and a molecular weight of 468.59 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
• PubChem CID: 170919898
• Molecular Formula: C25H40O8
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.27
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
• SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12
• InChI: InChI=1S/C25H40O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,23-,24+,25+/m1/s1
• InChIKey: ZJYZOWMDMWQJIV-HKGWVJAYSA-N
• XLogP: 1.67
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid (CID 170919898) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-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,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid is C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12.

What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid?

The InChIKey is ZJYZOWMDMWQJIV-HKGWVJAYSA-N. The full InChI is InChI=1S/C25H40O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,23-,24+,25+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 468.59 g/mol, XLogP of 1.67, 3 rotatable bonds, 5 hydrogen bond donors, and 7 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,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 170919898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).