2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid

C34H48O9 — CID 154095787

About 2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid

2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid (PubChem CID 154095787) has the molecular formula C34H48O9 and a molecular weight of 600.75 g/mol. Its IUPAC name is 2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid
• PubChem CID: 154095787
• Molecular Formula: C34H48O9
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.33
• IUPAC Name: 2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid
• SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(Oc1ccccc1C(=O)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H48O9/c1-30(2,41)13-12-28(38)33(5,43-26-9-7-6-8-19(26)29(39)40)27-11-15-34(42)21-16-23(35)22-17-24(36)25(37)18-31(22,3)20(21)10-14-32(27,34)4/h6-9,16,20,22,24-25,27-28,36-38,41-42H,10-15,17-18H2,1-5H3,(H,39,40)/t20-,22+,24+,25-,27-,28+,31+,32+,33+,34+/m0/s1
• InChIKey: QKQZLRRUIBRCCO-IDJHRTBJSA-N
• XLogP: 3.64
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid?

The IUPAC name of 2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid (CID 154095787) is 2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid.

What is the SMILES notation for 2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid?

The canonical SMILES for 2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid is CC(C)(O)CC[C@@H](O)[C@](C)(Oc1ccccc1C(=O)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid?

The InChIKey is QKQZLRRUIBRCCO-IDJHRTBJSA-N. The full InChI is InChI=1S/C34H48O9/c1-30(2,41)13-12-28(38)33(5,43-26-9-7-6-8-19(26)29(39)40)27-11-15-34(42)21-16-23(35)22-17-24(36)25(37)18-31(22,3)20(21)10-14-32(27,34)4/h6-9,16,20,22,24-25,27-28,36-38,41-42H,10-15,17-18H2,1-5H3,(H,39,40)/t20-,22+,24+,25-,27-,28+,31+,32+,33+,34+/m0/s1.

What are the key properties of 2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid?

2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid has a molecular weight of 600.75 g/mol, XLogP of 3.64, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl]oxybenzoic acid is sourced from PubChem (CID 154095787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).