5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione

C48H60O5 — CID 87412831

About 5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione

5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione (PubChem CID 87412831) has the molecular formula C48H60O5 and a molecular weight of 717.00 g/mol. Its IUPAC name is 5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione
• PubChem CID: 87412831
• Molecular Formula: C48H60O5
• Molecular Weight: 717.00 g/mol
• Exact Mass: 716.44
• IUPAC Name: 5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccccc5)(c5ccc(OCOc6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C48H60O5/c1-31(2)10-9-11-32(3)41-22-23-42-39-20-16-35-29-48(33-12-7-6-8-13-33,27-26-46(35,4)43(39)24-25-47(41,42)5)34-14-17-36(18-15-34)51-30-52-37-19-21-38-40(28-37)45(50)53-44(38)49/h6-8,12-15,17-19,21,28,31-32,35,39,41-43H,9-11,16,20,22-27,29-30H2,1-5H3
• InChIKey: RCRVSLAVFAUUAS-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.00
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione?

The IUPAC name of 5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione (CID 87412831) is 5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione.

What is the SMILES notation for 5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione?

The canonical SMILES for 5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione is CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccccc5)(c5ccc(OCOc6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C.

What is the InChIKey of 5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione?

The InChIKey is RCRVSLAVFAUUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60O5/c1-31(2)10-9-11-32(3)41-22-23-42-39-20-16-35-29-48(33-12-7-6-8-13-33,27-26-46(35,4)43(39)24-25-47(41,42)5)34-14-17-36(18-15-34)51-30-52-37-19-21-38-40(28-37)45(50)53-44(38)49/h6-8,12-15,17-19,21,28,31-32,35,39,41-43H,9-11,16,20,22-27,29-30H2,1-5H3.

What are the key properties of 5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione?

5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione has a molecular weight of 717.00 g/mol, XLogP of 11.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 87412831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).