[(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

C28H46O5Si — CID 54528029

IUPAC[(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1C=C2CC(O[Si](C)(C)C(C)(C)C)CCC2C2CC[C@]3(C)C(OC(C)=O)CCC3C12
InChIInChI=1S/C28H46O5Si/c1-17(29)31-24-16-19-15-20(33-34(7,8)27(3,4)5)9-10-21(19)22-13-14-28(6)23(26(22)24)11-12-25(28)32-18(2)30/h16,20-26H,9-15H2,1-8H3/t20?,21?,22?,23?,24?,25?,26?,28-/m0/s1
InChIKeyYUMPXSMZIQBTRV-NHSACYBASA-N
MW490.76 g/mol
LogP6.42
Rot. Bonds4

About [(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 54528029) has the molecular formula C28H46O5Si and a molecular weight of 490.76 g/mol. Its IUPAC name is [(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID54528029
Molecular FormulaC28H46O5Si
Molecular Weight490.76 g/mol
Exact Mass490.31
IUPAC Name[(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1C=C2CC(O[Si](C)(C)C(C)(C)C)CCC2C2CC[C@]3(C)C(OC(C)=O)CCC3C12
InChIInChI=1S/C28H46O5Si/c1-17(29)31-24-16-19-15-20(33-34(7,8)27(3,4)5)9-10-21(19)22-13-14-28(6)23(26(22)24)11-12-25(28)32-18(2)30/h16,20-26H,9-15H2,1-8H3/t20?,21?,22?,23?,24?,25?,26?,28-/m0/s1
InChIKeyYUMPXSMZIQBTRV-NHSACYBASA-N
XLogP6.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.76
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 54528029) is [(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1C=C2CC(O[Si](C)(C)C(C)(C)C)CCC2C2CC[C@]3(C)C(OC(C)=O)CCC3C12.
What is the InChIKey of [(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is YUMPXSMZIQBTRV-NHSACYBASA-N. The full InChI is InChI=1S/C28H46O5Si/c1-17(29)31-24-16-19-15-20(33-34(7,8)27(3,4)5)9-10-21(19)22-13-14-28(6)23(26(22)24)11-12-25(28)32-18(2)30/h16,20-26H,9-15H2,1-8H3/t20?,21?,22?,23?,24?,25?,26?,28-/m0/s1.
What are the key properties of [(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 490.76 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 54528029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).