methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride

C52H75Cl3N6O8 — CID 122191678

About methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride (PubChem CID 122191678) has the molecular formula C52H75Cl3N6O8 and a molecular weight of 1018.56 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride
• PubChem CID: 122191678
• Molecular Formula: C52H75Cl3N6O8
• Molecular Weight: 1018.56 g/mol
• Exact Mass: 1016.47
• IUPAC Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)C[n+]4ccc(N(C)C)cc4)C[C@@H]4C[C@H](OC(=O)C[n+]5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)C[n+]3ccc(N(C)C)cc3)[C@]12C.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C52H75N6O8.3ClH/c1-35(11-14-46(59)63-10)41-12-13-42-50-43(31-45(52(41,42)3)66-49(62)34-58-27-20-39(21-28-58)55(8)9)51(2)22-15-40(64-47(60)32-56-23-16-37(17-24-56)53(4)5)29-36(51)30-44(50)65-48(61)33-57-25-18-38(19-26-57)54(6)7;;;/h16-21,23-28,35-36,40-45,50H,11-15,22,29-34H2,1-10H3;3*1H/q+3;;;/p-3/t35-,36+,40-,41-,42+,43+,44-,45+,50+,51+,52-;;;/m1.../s1
• InChIKey: IKQMZMXSSBOIDT-NQOAEXCFSA-K
• XLogP: -3.64
• TPSA: 126.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.56
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride?

The IUPAC name of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride (CID 122191678) is methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride.

What is the SMILES notation for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride?

The canonical SMILES for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)C[n+]4ccc(N(C)C)cc4)C[C@@H]4C[C@H](OC(=O)C[n+]5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)C[n+]3ccc(N(C)C)cc3)[C@]12C.[Cl-].[Cl-].[Cl-].

What is the InChIKey of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride?

The InChIKey is IKQMZMXSSBOIDT-NQOAEXCFSA-K. The full InChI is InChI=1S/C52H75N6O8.3ClH/c1-35(11-14-46(59)63-10)41-12-13-42-50-43(31-45(52(41,42)3)66-49(62)34-58-27-20-39(21-28-58)55(8)9)51(2)22-15-40(64-47(60)32-56-23-16-37(17-24-56)53(4)5)29-36(51)30-44(50)65-48(61)33-57-25-18-38(19-26-57)54(6)7;;;/h16-21,23-28,35-36,40-45,50H,11-15,22,29-34H2,1-10H3;3*1H/q+3;;;/p-3/t35-,36+,40-,41-,42+,43+,44-,45+,50+,51+,52-;;;/m1.../s1.

What are the key properties of methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride?

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride has a molecular weight of 1018.56 g/mol, XLogP of -3.64, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate trichloride is sourced from PubChem (CID 122191678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).