(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid

C27H38O12 — CID 169441728

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid (PubChem CID 169441728) has the molecular formula C27H38O12 and a molecular weight of 558.61 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid
• PubChem CID: 169441728
• Molecular Formula: C27H38O12
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.26
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid
• SMILES: [2H]C1([2H])[C@]([2H])(O)[C@@]2([2H])[C@@H](C[C@@H](O)C3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@](O)(C(=O)CO[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@]21C
• InChI: InChI=1S/C27H38O12/c1-25-5-3-11(28)7-14(25)15(29)8-12-13-4-6-27(37,26(13,2)9-16(30)18(12)25)17(31)10-38-24-21(34)19(32)20(33)22(39-24)23(35)36/h7,12-13,15-16,18-22,24,29-30,32-34,37H,3-6,8-10H2,1-2H3,(H,35,36)/t12-,13-,15+,16-,18+,19-,20-,21+,22-,24+,25-,26-,27-/m0/s1/i9D2,16D,18D
• InChIKey: ASZLTBOXWNHANZ-FERHGNCVSA-N
• XLogP: -1.33
• TPSA: 211.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid (CID 169441728) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[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-[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid is [2H]C1([2H])[C@]([2H])(O)[C@@]2([2H])[C@@H](C[C@@H](O)C3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@](O)(C(=O)CO[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@]21C.

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

The InChIKey is ASZLTBOXWNHANZ-FERHGNCVSA-N. The full InChI is InChI=1S/C27H38O12/c1-25-5-3-11(28)7-14(25)15(29)8-12-13-4-6-27(37,26(13,2)9-16(30)18(12)25)17(31)10-38-24-21(34)19(32)20(33)22(39-24)23(35)36/h7,12-13,15-16,18-22,24,29-30,32-34,37H,3-6,8-10H2,1-2H3,(H,35,36)/t12-,13-,15+,16-,18+,19-,20-,21+,22-,24+,25-,26-,27-/m0/s1/i9D2,16D,18D.

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

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid has a molecular weight of 558.61 g/mol, XLogP of -1.33, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 169441728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).