(8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

C29H47FO3Si — CID 57232586

IUPAC(8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC(C)(C)[Si](C)(C)OCCCCCC1CC2=CC(=O)CC[C@@H]2[C@H]2C(F)C[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C29H47FO3Si/c1-28(2,3)34(5,6)33-15-9-7-8-10-19-16-20-17-21(31)11-12-22(20)27-24(30)18-29(4)23(26(19)27)13-14-25(29)32/h17,19,22-24,26-27H,7-16,18H2,1-6H3/t19?,22-,23-,24?,26-,27-,29-/m0/s1
InChIKeySZTSQDRCKXRNFR-VDKFAHRGSA-N
MW490.78 g/mol
LogP7.45
Rot. Bonds7

About (8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

(8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57232586) has the molecular formula C29H47FO3Si and a molecular weight of 490.78 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57232586
Molecular FormulaC29H47FO3Si
Molecular Weight490.78 g/mol
Exact Mass490.33
IUPAC Name(8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC(C)(C)[Si](C)(C)OCCCCCC1CC2=CC(=O)CC[C@@H]2[C@H]2C(F)C[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C29H47FO3Si/c1-28(2,3)34(5,6)33-15-9-7-8-10-19-16-20-17-21(31)11-12-22(20)27-24(30)18-29(4)23(26(19)27)13-14-25(29)32/h17,19,22-24,26-27H,7-16,18H2,1-6H3/t19?,22-,23-,24?,26-,27-,29-/m0/s1
InChIKeySZTSQDRCKXRNFR-VDKFAHRGSA-N
XLogP7.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.78
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57232586) is (8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is CC(C)(C)[Si](C)(C)OCCCCCC1CC2=CC(=O)CC[C@@H]2[C@H]2C(F)C[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of (8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is SZTSQDRCKXRNFR-VDKFAHRGSA-N. The full InChI is InChI=1S/C29H47FO3Si/c1-28(2,3)34(5,6)33-15-9-7-8-10-19-16-20-17-21(31)11-12-22(20)27-24(30)18-29(4)23(26(19)27)13-14-25(29)32/h17,19,22-24,26-27H,7-16,18H2,1-6H3/t19?,22-,23-,24?,26-,27-,29-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
(8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 490.78 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57232586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).