[2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C29H48O6Si — CID 14682514

IUPAC[2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1(O)CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(=O)CC21C
InChIInChI=1S/C29H48O6Si/c1-18(30)34-17-24(32)29(33)14-12-22-21-10-9-19-15-20(35-36(7,8)26(2,3)4)11-13-27(19,5)25(21)23(31)16-28(22,29)6/h19-22,25,33H,9-17H2,1-8H3
InChIKeyRYHLWMVBBKIGMO-UHFFFAOYSA-N
MW520.78 g/mol
LogP5.46
Rot. Bonds5

About [2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 14682514) has the molecular formula C29H48O6Si and a molecular weight of 520.78 g/mol. Its IUPAC name is [2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID14682514
Molecular FormulaC29H48O6Si
Molecular Weight520.78 g/mol
Exact Mass520.32
IUPAC Name[2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1(O)CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(=O)CC21C
InChIInChI=1S/C29H48O6Si/c1-18(30)34-17-24(32)29(33)14-12-22-21-10-9-19-15-20(35-36(7,8)26(2,3)4)11-13-27(19,5)25(21)23(31)16-28(22,29)6/h19-22,25,33H,9-17H2,1-8H3
InChIKeyRYHLWMVBBKIGMO-UHFFFAOYSA-N
XLogP5.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.78
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 14682514) is [2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1(O)CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3C(=O)CC21C.
What is the InChIKey of [2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is RYHLWMVBBKIGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O6Si/c1-18(30)34-17-24(32)29(33)14-12-22-21-10-9-19-15-20(35-36(7,8)26(2,3)4)11-13-27(19,5)25(21)23(31)16-28(22,29)6/h19-22,25,33H,9-17H2,1-8H3.
What are the key properties of [2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 520.78 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 14682514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).