[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid

C35H55NO11 — CID 70583691

About [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid

[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 70583691) has the molecular formula C35H55NO11 and a molecular weight of 665.82 g/mol. Its IUPAC name is [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 70583691
• Molecular Formula: C35H55NO11
• Molecular Weight: 665.82 g/mol
• Exact Mass: 665.38
• IUPAC Name: [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)CN3CCCCC3C)C[C@]12C.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C29H47NO4.C6H8O7/c1-18-7-5-6-14-30(18)17-26(33)34-25-16-29(4)23(19(2)31)10-11-24(29)22-9-8-20-15-21(32)12-13-28(20,3)27(22)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h18,20-25,27,32H,5-17H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18?,20-,21+,22-,23+,24-,25-,27+,28-,29+;/m0./s1
• InChIKey: ZKIFOGDCSHDYKI-VYWSVGEVSA-N
• XLogP: 3.74
• TPSA: 198.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.82
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 70583691) is [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)CN3CCCCC3C)C[C@]12C.O=C(O)CC(O)(CC(=O)O)C(=O)O.

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

The InChIKey is ZKIFOGDCSHDYKI-VYWSVGEVSA-N. The full InChI is InChI=1S/C29H47NO4.C6H8O7/c1-18-7-5-6-14-30(18)17-26(33)34-25-16-29(4)23(19(2)31)10-11-24(29)22-9-8-20-15-21(32)12-13-28(20,3)27(22)25;7-3(8)1-6(13,5(11)12)2-4(9)10/h18,20-25,27,32H,5-17H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18?,20-,21+,22-,23+,24-,25-,27+,28-,29+;/m0./s1.

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

[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 665.82 g/mol, XLogP of 3.74, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(2-methylpiperidin-1-yl)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70583691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).