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

C27H42O2Si — CID 87178325

IUPAC2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
SMILESCC(C=O)C1CCC2C3CCc4cc(O[Si](C)(C)C(C)(C)C)ccc4C3CCC12C
InChIInChI=1S/C27H42O2Si/c1-18(17-28)24-12-13-25-23-10-8-19-16-20(29-30(6,7)26(2,3)4)9-11-21(19)22(23)14-15-27(24,25)5/h9,11,16-18,22-25H,8,10,12-15H2,1-7H3
InChIKeyGNEJYJROPSVYFI-UHFFFAOYSA-N
MW426.72 g/mol
LogP7.38
Rot. Bonds4

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

2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal (PubChem CID 87178325) has the molecular formula C27H42O2Si and a molecular weight of 426.72 g/mol. Its IUPAC name is 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal.

Molecular Properties

Compound Name2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
PubChem CID87178325
Molecular FormulaC27H42O2Si
Molecular Weight426.72 g/mol
Exact Mass426.30
IUPAC Name2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
SMILESCC(C=O)C1CCC2C3CCc4cc(O[Si](C)(C)C(C)(C)C)ccc4C3CCC12C
InChIInChI=1S/C27H42O2Si/c1-18(17-28)24-12-13-25-23-10-8-19-16-20(29-30(6,7)26(2,3)4)9-11-21(19)22(23)14-15-27(24,25)5/h9,11,16-18,22-25H,8,10,12-15H2,1-7H3
InChIKeyGNEJYJROPSVYFI-UHFFFAOYSA-N
XLogP7.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.72
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal?
The IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal (CID 87178325) is 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal.
What is the SMILES notation for 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal?
The canonical SMILES for 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal is CC(C=O)C1CCC2C3CCc4cc(O[Si](C)(C)C(C)(C)C)ccc4C3CCC12C.
What is the InChIKey of 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal?
The InChIKey is GNEJYJROPSVYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O2Si/c1-18(17-28)24-12-13-25-23-10-8-19-16-20(29-30(6,7)26(2,3)4)9-11-21(19)22(23)14-15-27(24,25)5/h9,11,16-18,22-25H,8,10,12-15H2,1-7H3.
What are the key properties of 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal?
2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal has a molecular weight of 426.72 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal is sourced from PubChem (CID 87178325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).