ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate

C30H48O6 — CID 142613696

About ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate

ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate (PubChem CID 142613696) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate.

Molecular Properties

• Compound Name: ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate
• PubChem CID: 142613696
• Molecular Formula: C30H48O6
• Molecular Weight: 504.71 g/mol
• Exact Mass: 504.35
• IUPAC Name: ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate
• SMILES: CC.COC(=O)COCCCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCO)CCC12
• InChI: InChI=1S/C28H42O6.C2H6/c1-28-13-12-23-22-9-7-21(33-16-4-3-15-32-19-27(30)31-2)18-20(22)6-8-24(23)25(28)10-11-26(28)34-17-5-14-29;1-2/h7,9,18,23-26,29H,3-6,8,10-17,19H2,1-2H3;1-2H3
• InChIKey: WLBIQVZREMHDKY-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.71
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate?

The IUPAC name of ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate (CID 142613696) is ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate.

What is the SMILES notation for ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate?

The canonical SMILES for ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate is CC.COC(=O)COCCCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCO)CCC12.

What is the InChIKey of ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate?

The InChIKey is WLBIQVZREMHDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O6.C2H6/c1-28-13-12-23-22-9-7-21(33-16-4-3-15-32-19-27(30)31-2)18-20(22)6-8-24(23)25(28)10-11-26(28)34-17-5-14-29;1-2/h7,9,18,23-26,29H,3-6,8,10-17,19H2,1-2H3;1-2H3.

What are the key properties of ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate?

ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate has a molecular weight of 504.71 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate is sourced from PubChem (CID 142613696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).