methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride

C34H53ClN2O4 — CID 122191077

About methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride

methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride (PubChem CID 122191077) has the molecular formula C34H53ClN2O4 and a molecular weight of 589.26 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride
• PubChem CID: 122191077
• Molecular Formula: C34H53ClN2O4
• Molecular Weight: 589.26 g/mol
• Exact Mass: 588.37
• IUPAC Name: methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)C[n+]5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.[Cl-]
• InChI: InChI=1S/C34H53N2O4.ClH/c1-23(7-12-31(37)39-6)28-10-11-29-27-9-8-24-21-26(13-17-33(24,2)30(27)14-18-34(28,29)3)40-32(38)22-36-19-15-25(16-20-36)35(4)5;/h15-16,19-20,23-24,26-30H,7-14,17-18,21-22H2,1-6H3;1H/q+1;/p-1/t23-,24-,26-,27+,28-,29+,30+,33+,34-;/m1./s1
• InChIKey: DYYDOKJLJDWSOW-NMVGAIKHSA-M
• XLogP: 3.20
• TPSA: 59.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.26
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride?

The IUPAC name of methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride (CID 122191077) is methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride.

What is the SMILES notation for methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride?

The canonical SMILES for methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)C[n+]5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.[Cl-].

What is the InChIKey of methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride?

The InChIKey is DYYDOKJLJDWSOW-NMVGAIKHSA-M. The full InChI is InChI=1S/C34H53N2O4.ClH/c1-23(7-12-31(37)39-6)28-10-11-29-27-9-8-24-21-26(13-17-33(24,2)30(27)14-18-34(28,29)3)40-32(38)22-36-19-15-25(16-20-36)35(4)5;/h15-16,19-20,23-24,26-30H,7-14,17-18,21-22H2,1-6H3;1H/q+1;/p-1/t23-,24-,26-,27+,28-,29+,30+,33+,34-;/m1./s1.

What are the key properties of methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride?

methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride has a molecular weight of 589.26 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[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 chloride is sourced from PubChem (CID 122191077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).