(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate

C33H48NO11-3 — CID 131719788

About (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate

(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 131719788) has the molecular formula C33H48NO11-3 and a molecular weight of 634.74 g/mol. Its IUPAC name is (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

• Compound Name: (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate
• PubChem CID: 131719788
• Molecular Formula: C33H48NO11-3
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.32
• IUPAC Name: (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5C[C@@H](C)O[C@@H](C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1S/C27H43NO4.C6H8O7/c1-15-13-28(14-16(2)32-15)22-11-26(4)18(10-23(22)30)6-7-19-21-9-8-20(17(3)29)27(21,5)12-24(31)25(19)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h15-16,18-23,25,30H,6-14H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/t15-,16+,18-,19-,20+,21-,22-,23-,25+,26-,27+;/m0./s1
• InChIKey: BQDNRWACUKRTCW-JRYPSDMFSA-K
• XLogP: -1.39
• TPSA: 207.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate?

The IUPAC name of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate (CID 131719788) is (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate.

What is the SMILES notation for (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate?

The canonical SMILES for (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5C[C@@H](C)O[C@@H](C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].

What is the InChIKey of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate?

The InChIKey is BQDNRWACUKRTCW-JRYPSDMFSA-K. The full InChI is InChI=1S/C27H43NO4.C6H8O7/c1-15-13-28(14-16(2)32-15)22-11-26(4)18(10-23(22)30)6-7-19-21-9-8-20(17(3)29)27(21,5)12-24(31)25(19)26;7-3(8)1-6(13,5(11)12)2-4(9)10/h15-16,18-23,25,30H,6-14H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/t15-,16+,18-,19-,20+,21-,22-,23-,25+,26-,27+;/m0./s1.

What are the key properties of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate?

(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 634.74 g/mol, XLogP of -1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 131719788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).