(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate

C48H69NO6 — CID 170027343

About (7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate

(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate (PubChem CID 170027343) has the molecular formula C48H69NO6 and a molecular weight of 756.08 g/mol. Its IUPAC name is (7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate.

Molecular Properties

• Compound Name: (7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate
• PubChem CID: 170027343
• Molecular Formula: C48H69NO6
• Molecular Weight: 756.08 g/mol
• Exact Mass: 755.51
• IUPAC Name: (7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate
• SMILES: C=C1C=C2CC(C)C3C(CCC4(C)C(OC(=O)CCC(=O)NCCC(=O)OC5CCC6C7C(C)CC8=CC(=O)CCC8(C)C7CCC56C)CCC34)C2(C)CC1
• InChI: InChI=1S/C48H69NO6/c1-28-14-19-45(4)31(24-28)25-29(2)43-34-8-10-38(47(34,6)21-16-36(43)45)54-41(52)13-12-40(51)49-23-18-42(53)55-39-11-9-35-44-30(3)26-32-27-33(50)15-20-46(32,5)37(44)17-22-48(35,39)7/h24,27,29-30,34-39,43-44H,1,8-23,25-26H2,2-7H3,(H,49,51)
• InChIKey: URGFZBLPYVLCNI-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.08
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate?

The IUPAC name of (7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate (CID 170027343) is (7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate.

What is the SMILES notation for (7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate?

The canonical SMILES for (7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate is C=C1C=C2CC(C)C3C(CCC4(C)C(OC(=O)CCC(=O)NCCC(=O)OC5CCC6C7C(C)CC8=CC(=O)CCC8(C)C7CCC56C)CCC34)C2(C)CC1.

What is the InChIKey of (7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate?

The InChIKey is URGFZBLPYVLCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H69NO6/c1-28-14-19-45(4)31(24-28)25-29(2)43-34-8-10-38(47(34,6)21-16-36(43)45)54-41(52)13-12-40(51)49-23-18-42(53)55-39-11-9-35-44-30(3)26-32-27-33(50)15-20-46(32,5)37(44)17-22-48(35,39)7/h24,27,29-30,34-39,43-44H,1,8-23,25-26H2,2-7H3,(H,49,51).

What are the key properties of (7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate?

(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate has a molecular weight of 756.08 g/mol, XLogP of 9.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 4-oxo-4-[[3-oxo-3-[(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)oxy]propyl]amino]butanoate is sourced from PubChem (CID 170027343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).