5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one

C31H51F3O2Si — CID 58808029

IUPAC5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
SMILESCC(CCC(=O)C(F)(F)F)C1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C31H51F3O2Si/c1-20(9-14-27(35)31(32,33)34)24-12-13-25-23-11-10-21-19-22(36-37(7,8)28(2,3)4)15-17-29(21,5)26(23)16-18-30(24,25)6/h10,20,22-26H,9,11-19H2,1-8H3/t20?,22-,23?,24?,25?,26?,29?,30?/m0/s1
InChIKeyUKBKMBJWEJURSD-PASKOPACSA-N
MW540.83 g/mol
LogP9.50
Rot. Bonds6

About 5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one

5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one (PubChem CID 58808029) has the molecular formula C31H51F3O2Si and a molecular weight of 540.83 g/mol. Its IUPAC name is 5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one.

Molecular Properties

Compound Name5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
PubChem CID58808029
Molecular FormulaC31H51F3O2Si
Molecular Weight540.83 g/mol
Exact Mass540.36
IUPAC Name5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
SMILESCC(CCC(=O)C(F)(F)F)C1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C31H51F3O2Si/c1-20(9-14-27(35)31(32,33)34)24-12-13-25-23-11-10-21-19-22(36-37(7,8)28(2,3)4)15-17-29(21,5)26(23)16-18-30(24,25)6/h10,20,22-26H,9,11-19H2,1-8H3/t20?,22-,23?,24?,25?,26?,29?,30?/m0/s1
InChIKeyUKBKMBJWEJURSD-PASKOPACSA-N
XLogP9.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one?
The IUPAC name of 5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one (CID 58808029) is 5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one.
What is the SMILES notation for 5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one?
The canonical SMILES for 5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one is CC(CCC(=O)C(F)(F)F)C1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C.
What is the InChIKey of 5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one?
The InChIKey is UKBKMBJWEJURSD-PASKOPACSA-N. The full InChI is InChI=1S/C31H51F3O2Si/c1-20(9-14-27(35)31(32,33)34)24-12-13-25-23-11-10-21-19-22(36-37(7,8)28(2,3)4)15-17-29(21,5)26(23)16-18-30(24,25)6/h10,20,22-26H,9,11-19H2,1-8H3/t20?,22-,23?,24?,25?,26?,29?,30?/m0/s1.
What are the key properties of 5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one?
5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one has a molecular weight of 540.83 g/mol, XLogP of 9.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one is sourced from PubChem (CID 58808029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).