4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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

C35H52I2O6 — CID 102025387

About 4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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

4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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 (PubChem CID 102025387) has the molecular formula C35H52I2O6 and a molecular weight of 822.60 g/mol. Its IUPAC name is 4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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.

Molecular Properties

• Compound Name: 4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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
• PubChem CID: 102025387
• Molecular Formula: C35H52I2O6
• Molecular Weight: 822.60 g/mol
• Exact Mass: 822.19
• IUPAC Name: 4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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
• SMILES: COc1cc(I)c(OCCCCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1I
• InChI: InChI=1S/C35H52I2O6/c1-21(7-12-33(40)43-16-6-5-15-42-31-20-28(36)30(41-4)19-29(31)37)25-10-11-26-24-9-8-22-17-23(38)13-14-34(22,2)27(24)18-32(39)35(25,26)3/h19-27,32,38-39H,5-18H2,1-4H3/t21-,22-,23-,24+,25-,26+,27+,32+,34+,35-/m1/s1
• InChIKey: AEFZGMAJJBQYSG-HPEGCDGISA-N
• XLogP: 8.01
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.60
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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?

The IUPAC name of 4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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 (CID 102025387) is 4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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.

What is the SMILES notation for 4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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?

The canonical SMILES for 4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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 is COc1cc(I)c(OCCCCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1I.

What is the InChIKey of 4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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?

The InChIKey is AEFZGMAJJBQYSG-HPEGCDGISA-N. The full InChI is InChI=1S/C35H52I2O6/c1-21(7-12-33(40)43-16-6-5-15-42-31-20-28(36)30(41-4)19-29(31)37)25-10-11-26-24-9-8-22-17-23(38)13-14-34(22,2)27(24)18-32(39)35(25,26)3/h19-27,32,38-39H,5-18H2,1-4H3/t21-,22-,23-,24+,25-,26+,27+,32+,34+,35-/m1/s1.

What are the key properties of 4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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?

4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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 has a molecular weight of 822.60 g/mol, XLogP of 8.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-diiodo-4-methoxyphenoxy)butyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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 is sourced from PubChem (CID 102025387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).