ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate

C26H42I2O4 — CID 145410726

About ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate

ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 145410726) has the molecular formula C26H42I2O4 and a molecular weight of 672.43 g/mol. Its IUPAC name is ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

• Compound Name: ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• PubChem CID: 145410726
• Molecular Formula: C26H42I2O4
• Molecular Weight: 672.43 g/mol
• Exact Mass: 672.12
• IUPAC Name: ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• SMILES: CC.COC(=O)CCCC1CCC2C3C(OI)=C[C@@H]4C[C@H](OI)CC[C@]4(C)C3CCC12C
• InChI: InChI=1S/C24H36I2O4.C2H6/c1-23-12-10-19-22(18(23)8-7-15(23)5-4-6-21(27)28-3)20(30-26)14-16-13-17(29-25)9-11-24(16,19)2;1-2/h14-19,22H,4-13H2,1-3H3;1-2H3/t15?,16-,17+,18?,19?,22?,23?,24-;/m0./s1
• InChIKey: UHHYEWUXMMFIQM-UTKDIICTSA-N
• XLogP: 8.22
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.43
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?

The IUPAC name of ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (CID 145410726) is ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

What is the SMILES notation for ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?

The canonical SMILES for ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is CC.COC(=O)CCCC1CCC2C3C(OI)=C[C@@H]4C[C@H](OI)CC[C@]4(C)C3CCC12C.

What is the InChIKey of ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?

The InChIKey is UHHYEWUXMMFIQM-UTKDIICTSA-N. The full InChI is InChI=1S/C24H36I2O4.C2H6/c1-23-12-10-19-22(18(23)8-7-15(23)5-4-6-21(27)28-3)20(30-26)14-16-13-17(29-25)9-11-24(16,19)2;1-2/h14-19,22H,4-13H2,1-3H3;1-2H3/t15?,16-,17+,18?,19?,22?,23?,24-;/m0./s1.

What are the key properties of ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?

ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 672.43 g/mol, XLogP of 8.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 4-[(3R,5S,10S)-3,7-diiodooxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 145410726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).