tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+)

C72H117FeO12 — CID 22943229

About tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+)

tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+) (PubChem CID 22943229) has the molecular formula C72H117FeO12 and a molecular weight of 1230.56 g/mol. Its IUPAC name is tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+).

Molecular Properties

• Compound Name: tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+)
• PubChem CID: 22943229
• Molecular Formula: C72H117FeO12
• Molecular Weight: 1230.56 g/mol
• Exact Mass: 1229.79
• IUPAC Name: tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+)
• SMILES: C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.[Fe+3]
• InChI: InChI=1S/3C24H40O4.Fe/c3*1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h3*14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;;;+3/p-3/t3*14-,15?,16-,17-,18?,19?,20?,22?,23+,24-;/m111./s1
• InChIKey: UWQUGIKVRAJQLG-RCLXAWDLSA-K
• XLogP: 9.43
• TPSA: 241.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1230.56
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+)?

The IUPAC name of tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+) (CID 22943229) is tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+).

What is the SMILES notation for tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+)?

The canonical SMILES for tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+) is C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.[Fe+3].

What is the InChIKey of tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+)?

The InChIKey is UWQUGIKVRAJQLG-RCLXAWDLSA-K. The full InChI is InChI=1S/3C24H40O4.Fe/c3*1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h3*14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;;;+3/p-3/t3*14-,15?,16-,17-,18?,19?,20?,22?,23+,24-;/m111./s1.

What are the key properties of tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+)?

tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+) has a molecular weight of 1230.56 g/mol, XLogP of 9.43, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-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);iron(3+) is sourced from PubChem (CID 22943229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).