(1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C33H58O3Si2 — CID 86752998

About (1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 86752998) has the molecular formula C33H58O3Si2 and a molecular weight of 559.00 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 86752998
• Molecular Formula: C33H58O3Si2
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.39
• IUPAC Name: (1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
• SMILES: CC[Si](CC)(CC)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C(C)C)CC2=CC=C3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
• InChI: InChI=1S/C33H58O3Si2/c1-12-38(13-2,14-3)36-30-22-25(35-37(10,11)31(6,7)23(4)5)21-24-15-16-26-27-17-18-29(34)32(27,8)20-19-28(26)33(24,30)9/h15-16,23,25,27-28,30H,12-14,17-22H2,1-11H3/t25-,27+,28+,30+,32+,33+/m1/s1
• InChIKey: ALCZPKAFGVBQBX-OBFVSYLISA-N
• XLogP: 9.47
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 86752998) is (1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is CC[Si](CC)(CC)O[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C(C)C)CC2=CC=C3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C.

What is the InChIKey of (1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is ALCZPKAFGVBQBX-OBFVSYLISA-N. The full InChI is InChI=1S/C33H58O3Si2/c1-12-38(13-2,14-3)36-30-22-25(35-37(10,11)31(6,7)23(4)5)21-24-15-16-26-27-17-18-29(34)32(27,8)20-19-28(26)33(24,30)9/h15-16,23,25,27-28,30H,12-14,17-22H2,1-11H3/t25-,27+,28+,30+,32+,33+/m1/s1.

What are the key properties of (1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?

(1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 559.00 g/mol, XLogP of 9.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 86752998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).