[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C39H57NO5Si — CID 176907319

About [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 176907319) has the molecular formula C39H57NO5Si and a molecular weight of 647.97 g/mol. Its IUPAC name is [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 176907319
• Molecular Formula: C39H57NO5Si
• Molecular Weight: 647.97 g/mol
• Exact Mass: 647.40
• IUPAC Name: [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCO[Si](C)(C)C(C)(C)C)cc3)C[C@@]21C
• InChI: InChI=1S/C39H57NO5Si/c1-26(41)39(45-27(2)42)21-20-35-33-18-14-29-24-31(43)17-19-32(29)36(33)34(25-38(35,39)6)28-12-15-30(16-13-28)40(7)22-10-11-23-44-46(8,9)37(3,4)5/h12-13,15-16,24,33-35H,10-11,14,17-23,25H2,1-9H3/t33-,34+,35-,38-,39-/m0/s1
• InChIKey: INSDXADZNSSRNH-JINSHIHVSA-N
• XLogP: 8.72
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.97
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 176907319) is [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCO[Si](C)(C)C(C)(C)C)cc3)C[C@@]21C.

What is the InChIKey of [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is INSDXADZNSSRNH-JINSHIHVSA-N. The full InChI is InChI=1S/C39H57NO5Si/c1-26(41)39(45-27(2)42)21-20-35-33-18-14-29-24-31(43)17-19-32(29)36(33)34(25-38(35,39)6)28-12-15-30(16-13-28)40(7)22-10-11-23-44-46(8,9)37(3,4)5/h12-13,15-16,24,33-35H,10-11,14,17-23,25H2,1-9H3/t33-,34+,35-,38-,39-/m0/s1.

What are the key properties of [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 647.97 g/mol, XLogP of 8.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 176907319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).