(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid

C27H44O9 — CID 70186818

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid (PubChem CID 70186818) has the molecular formula C27H44O9 and a molecular weight of 512.64 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid
• PubChem CID: 70186818
• Molecular Formula: C27H44O9
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.30
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid
• SMILES: C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1CC[C@@H]2[C@@H](CO)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H44O9/c1-26-9-7-14(29)11-13(26)3-4-15-16-5-6-18(27(16,2)10-8-17(15)26)19(12-28)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h13-23,25,28-32H,3-12H2,1-2H3,(H,33,34)/t13-,14-,15?,16?,17?,18+,19+,20-,21-,22+,23-,25+,26-,27-/m0/s1
• InChIKey: KFHSTXBATVUXHT-QFKMQMMOSA-N
• XLogP: 1.28
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid (CID 70186818) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid is C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@]34C)C1CC[C@@H]2[C@@H](CO)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid?

The InChIKey is KFHSTXBATVUXHT-QFKMQMMOSA-N. The full InChI is InChI=1S/C27H44O9/c1-26-9-7-14(29)11-13(26)3-4-15-16-5-6-18(27(16,2)10-8-17(15)26)19(12-28)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h13-23,25,28-32H,3-12H2,1-2H3,(H,33,34)/t13-,14-,15?,16?,17?,18+,19+,20-,21-,22+,23-,25+,26-,27-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid has a molecular weight of 512.64 g/mol, XLogP of 1.28, 5 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-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 70186818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).