[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate

C29H38F6O6Si — CID 91752026

About [(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate

[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate (PubChem CID 91752026) has the molecular formula C29H38F6O6Si and a molecular weight of 624.69 g/mol. Its IUPAC name is [(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate
• PubChem CID: 91752026
• Molecular Formula: C29H38F6O6Si
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.23
• IUPAC Name: [(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate
• SMILES: COc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC(=O)C(F)(F)F)[C@@H]2OC(=O)C(F)(F)F
• InChI: InChI=1S/C29H38F6O6Si/c1-26(2,3)42(6,7)41-21-12-15-8-9-17-16(18(15)13-20(21)38-5)10-11-27(4)19(17)14-22(39-24(36)28(30,31)32)23(27)40-25(37)29(33,34)35/h12-13,16-17,19,22-23H,8-11,14H2,1-7H3/t16-,17+,19-,22+,23-,27-/m0/s1
• InChIKey: ROZNEEBOYMMKNK-AMJCCFHXSA-N
• XLogP: 7.49
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate (CID 91752026) is [(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate is COc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](OC(=O)C(F)(F)F)[C@@H]2OC(=O)C(F)(F)F.

What is the InChIKey of [(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate?

The InChIKey is ROZNEEBOYMMKNK-AMJCCFHXSA-N. The full InChI is InChI=1S/C29H38F6O6Si/c1-26(2,3)42(6,7)41-21-12-15-8-9-17-16(18(15)13-20(21)38-5)10-11-27(4)19(17)14-22(39-24(36)28(30,31)32)23(27)40-25(37)29(33,34)35/h12-13,16-17,19,22-23H,8-11,14H2,1-7H3/t16-,17+,19-,22+,23-,27-/m0/s1.

What are the key properties of [(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate?

[(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate has a molecular weight of 624.69 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,16R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-17-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91752026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).