(8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C25H44O3Si2 — CID 66870031

About (8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 66870031) has the molecular formula C25H44O3Si2 and a molecular weight of 448.80 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 66870031
• Molecular Formula: C25H44O3Si2
• Molecular Weight: 448.80 g/mol
• Exact Mass: 448.28
• IUPAC Name: (8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CCC(O[Si](C)(C)C)CC1=CC(O[Si](C)(C)C)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C25H44O3Si2/c1-24-13-11-18(27-29(3,4)5)15-17(24)16-21(28-30(6,7)8)23-19-9-10-22(26)25(19,2)14-12-20(23)24/h16,18-21,23H,9-15H2,1-8H3/t18?,19-,20+,21?,23-,24-,25-/m0/s1
• InChIKey: PHNAVJPJRQBDTD-RYXKXKEISA-N
• XLogP: 6.57
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.80
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 66870031) is (8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CCC(O[Si](C)(C)C)CC1=CC(O[Si](C)(C)C)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of (8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is PHNAVJPJRQBDTD-RYXKXKEISA-N. The full InChI is InChI=1S/C25H44O3Si2/c1-24-13-11-18(27-29(3,4)5)15-17(24)16-21(28-30(6,7)8)23-19-9-10-22(26)25(19,2)14-12-20(23)24/h16,18-21,23H,9-15H2,1-8H3/t18?,19-,20+,21?,23-,24-,25-/m0/s1.

What are the key properties of (8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

(8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 448.80 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10R,13S,14S)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 66870031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).