(E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

C35H59FO4Si — CID 155648422

IUPAC(E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
SMILESC[C@H](C(C/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](F)[C@H](O)C(C)(C)C1CC3
InChIInChI=1S/C35H59FO4Si/c1-22(27(13-12-14-29(37)38)40-41(10,11)31(2,3)4)23-17-19-35(9)25-15-16-28-32(5,6)30(39)26(36)21-33(28,7)24(25)18-20-34(23,35)8/h12,14,22-23,26-28,30,39H,13,15-21H2,1-11H3,(H,37,38)/b14-12+/t22-,23+,26+,27?,28?,30-,33+,34+,35-/m0/s1
InChIKeyQDNQUXQZIVEFRH-CDPLIDOLSA-N
MW590.94 g/mol
LogP9.10
Rot. Bonds7

About (E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

(E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (PubChem CID 155648422) has the molecular formula C35H59FO4Si and a molecular weight of 590.94 g/mol. Its IUPAC name is (E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
PubChem CID155648422
Molecular FormulaC35H59FO4Si
Molecular Weight590.94 g/mol
Exact Mass590.42
IUPAC Name(E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
SMILESC[C@H](C(C/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](F)[C@H](O)C(C)(C)C1CC3
InChIInChI=1S/C35H59FO4Si/c1-22(27(13-12-14-29(37)38)40-41(10,11)31(2,3)4)23-17-19-35(9)25-15-16-28-32(5,6)30(39)26(36)21-33(28,7)24(25)18-20-34(23,35)8/h12,14,22-23,26-28,30,39H,13,15-21H2,1-11H3,(H,37,38)/b14-12+/t22-,23+,26+,27?,28?,30-,33+,34+,35-/m0/s1
InChIKeyQDNQUXQZIVEFRH-CDPLIDOLSA-N
XLogP9.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.94
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze (E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid with MolForge

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Related Compounds

(E)-6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 131751888
(Z)-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 131752823
Ganoderic acid U
CID 101600072
Anwuweizic acid
CID 5478015
(22S,24E)-3beta,22-diacetoxy-7alpha-hydroxylanosta-8,24-dien-26-oic acid
CID 132934330
KadcoccineacidJ
CID 137652123
(24E)-15alpha-acetoxy-3beta-hydroxylanosta-8,24-dien-26-oic acid
CID 139589706
Ganocolossusin G
CID 156581117
(Z,6S)-6-[(3S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 44421210
(E,6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 122196293
(Z,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 14104880
(3beta,24E)-3-Hydroxylanosta-8,24-dien-26-oic acid
CID 68018655

Frequently Asked Questions

What is the IUPAC name of (E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The IUPAC name of (E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid (CID 155648422) is (E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid.
What is the SMILES notation for (E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The canonical SMILES for (E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is C[C@H](C(C/C=C/C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](F)[C@H](O)C(C)(C)C1CC3.
What is the InChIKey of (E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
The InChIKey is QDNQUXQZIVEFRH-CDPLIDOLSA-N. The full InChI is InChI=1S/C35H59FO4Si/c1-22(27(13-12-14-29(37)38)40-41(10,11)31(2,3)4)23-17-19-35(9)25-15-16-28-32(5,6)30(39)26(36)21-33(28,7)24(25)18-20-34(23,35)8/h12,14,22-23,26-28,30,39H,13,15-21H2,1-11H3,(H,37,38)/b14-12+/t22-,23+,26+,27?,28?,30-,33+,34+,35-/m0/s1.
What are the key properties of (E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid?
(E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid has a molecular weight of 590.94 g/mol, XLogP of 9.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3R,10S,13R,14R,17R)-2-fluoro-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid is sourced from PubChem (CID 155648422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).