[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C53H82F3NO7 — CID 20639049

About [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 20639049) has the molecular formula C53H82F3NO7 and a molecular weight of 902.23 g/mol. Its IUPAC name is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 20639049
• Molecular Formula: C53H82F3NO7
• Molecular Weight: 902.23 g/mol
• Exact Mass: 901.60
• IUPAC Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CCCCCCCCN(CCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCc4ccc(C(=O)C(F)(F)F)cc4)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C
• InChI: InChI=1S/C53H82F3NO7/c1-8-10-12-14-16-18-30-57(31-19-17-15-13-11-9-2)48(60)27-20-36(3)43-25-26-44-49-45(34-47(52(43,44)7)64-38(5)59)51(6)29-28-42(63-37(4)58)32-41(51)33-46(49)62-35-39-21-23-40(24-22-39)50(61)53(54,55)56/h21-24,36,41-47,49H,8-20,25-35H2,1-7H3/t36-,41+,42-,43-,44+,45+,46-,47+,49+,51+,52-/m1/s1
• InChIKey: KHPDBYCDTPRGAS-YBTLBOAMSA-N
• XLogP: 13.02
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.23
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 20639049) is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CCCCCCCCN(CCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCc4ccc(C(=O)C(F)(F)F)cc4)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C.

What is the InChIKey of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is KHPDBYCDTPRGAS-YBTLBOAMSA-N. The full InChI is InChI=1S/C53H82F3NO7/c1-8-10-12-14-16-18-30-57(31-19-17-15-13-11-9-2)48(60)27-20-36(3)43-25-26-44-49-45(34-47(52(43,44)7)64-38(5)59)51(6)29-28-42(63-37(4)58)32-41(51)33-46(49)62-35-39-21-23-40(24-22-39)50(61)53(54,55)56/h21-24,36,41-47,49H,8-20,25-35H2,1-7H3/t36-,41+,42-,43-,44+,45+,46-,47+,49+,51+,52-/m1/s1.

What are the key properties of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 902.23 g/mol, XLogP of 13.02, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 20639049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).