[(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate

C36H66O4Si2 — CID 25112327

About [(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate

[(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate (PubChem CID 25112327) has the molecular formula C36H66O4Si2 and a molecular weight of 619.09 g/mol. Its IUPAC name is [(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
• PubChem CID: 25112327
• Molecular Formula: C36H66O4Si2
• Molecular Weight: 619.09 g/mol
• Exact Mass: 618.45
• IUPAC Name: [(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
• SMILES: CC(=O)OC[C@@H](C)C1=CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C36H66O4Si2/c1-24(23-38-25(2)37)28-15-16-29-27-22-32(40-42(13,14)34(6,7)8)31-21-26(39-41(11,12)33(3,4)5)17-19-36(31,10)30(27)18-20-35(28,29)9/h15,24,26-27,29-32H,16-23H2,1-14H3/t24-,26+,27+,29+,30+,31-,32+,35-,36-/m1/s1
• InChIKey: PWIFOUMEJZBRFM-ZFOGGTRBSA-N
• XLogP: 10.16
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.09
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate?

The IUPAC name of [(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate (CID 25112327) is [(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate.

What is the SMILES notation for [(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate?

The canonical SMILES for [(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate is CC(=O)OC[C@@H](C)C1=CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate?

The InChIKey is PWIFOUMEJZBRFM-ZFOGGTRBSA-N. The full InChI is InChI=1S/C36H66O4Si2/c1-24(23-38-25(2)37)28-15-16-29-27-22-32(40-42(13,14)34(6,7)8)31-21-26(39-41(11,12)33(3,4)5)17-19-36(31,10)30(27)18-20-35(28,29)9/h15,24,26-27,29-32H,16-23H2,1-14H3/t24-,26+,27+,29+,30+,31-,32+,35-,36-/m1/s1.

What are the key properties of [(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate?

[(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate has a molecular weight of 619.09 g/mol, XLogP of 10.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate is sourced from PubChem (CID 25112327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).