2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid

C30H49FO3Si — CID 70133231

IUPAC2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid
SMILESCCCC1C=C2CC(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=C(F)C(=O)O)CC[C@H]3[C@H]12
InChIInChI=1S/C30H49FO3Si/c1-9-10-19-17-20-18-21(34-35(7,8)28(2,3)4)13-15-29(20,5)23-14-16-30(6)22(25(19)23)11-12-24(30)26(31)27(32)33/h17,19,21-23,25H,9-16,18H2,1-8H3,(H,32,33)/t19?,21?,22-,23-,25-,29-,30-/m0/s1
InChIKeyKTSOOOJTUXRWRL-QWGYWUDRSA-N
MW504.80 g/mol
LogP8.67
Rot. Bonds5

About 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid

2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid (PubChem CID 70133231) has the molecular formula C30H49FO3Si and a molecular weight of 504.80 g/mol. Its IUPAC name is 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid
PubChem CID70133231
Molecular FormulaC30H49FO3Si
Molecular Weight504.80 g/mol
Exact Mass504.34
IUPAC Name2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid
SMILESCCCC1C=C2CC(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=C(F)C(=O)O)CC[C@H]3[C@H]12
InChIInChI=1S/C30H49FO3Si/c1-9-10-19-17-20-18-21(34-35(7,8)28(2,3)4)13-15-29(20,5)23-14-16-30(6)22(25(19)23)11-12-24(30)26(31)27(32)33/h17,19,21-23,25H,9-16,18H2,1-8H3,(H,32,33)/t19?,21?,22-,23-,25-,29-,30-/m0/s1
InChIKeyKTSOOOJTUXRWRL-QWGYWUDRSA-N
XLogP8.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.80
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid?
The IUPAC name of 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid (CID 70133231) is 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid.
What is the SMILES notation for 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid?
The canonical SMILES for 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid is CCCC1C=C2CC(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=C(F)C(=O)O)CC[C@H]3[C@H]12.
What is the InChIKey of 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid?
The InChIKey is KTSOOOJTUXRWRL-QWGYWUDRSA-N. The full InChI is InChI=1S/C30H49FO3Si/c1-9-10-19-17-20-18-21(34-35(7,8)28(2,3)4)13-15-29(20,5)23-14-16-30(6)22(25(19)23)11-12-24(30)26(31)27(32)33/h17,19,21-23,25H,9-16,18H2,1-8H3,(H,32,33)/t19?,21?,22-,23-,25-,29-,30-/m0/s1.
What are the key properties of 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid?
2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid has a molecular weight of 504.80 g/mol, XLogP of 8.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroacetic acid is sourced from PubChem (CID 70133231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).