2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid

C33H47FO4 — CID 130378726

IUPAC2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)C/C=C/c4ccc(F)cc4C(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C33H47FO4/c1-5-23-28-18-22(35)13-15-33(28,4)27-14-16-32(3)25(11-12-26(32)29(27)30(23)36)19(2)7-6-8-20-9-10-21(34)17-24(20)31(37)38/h6,8-10,17,19,22-23,25-30,35-36H,5,7,11-16,18H2,1-4H3,(H,37,38)/b8-6+/t19-,22-,23-,25?,26?,27?,28+,29?,30?,32-,33-/m1/s1
InChIKeyLNXAQTZFUXLPIY-IKXYEWCDSA-N
MW526.73 g/mol
LogP7.19
Rot. Bonds6

About 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid

2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid (PubChem CID 130378726) has the molecular formula C33H47FO4 and a molecular weight of 526.73 g/mol. Its IUPAC name is 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid
PubChem CID130378726
Molecular FormulaC33H47FO4
Molecular Weight526.73 g/mol
Exact Mass526.35
IUPAC Name2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)C/C=C/c4ccc(F)cc4C(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C33H47FO4/c1-5-23-28-18-22(35)13-15-33(28,4)27-14-16-32(3)25(11-12-26(32)29(27)30(23)36)19(2)7-6-8-20-9-10-21(34)17-24(20)31(37)38/h6,8-10,17,19,22-23,25-30,35-36H,5,7,11-16,18H2,1-4H3,(H,37,38)/b8-6+/t19-,22-,23-,25?,26?,27?,28+,29?,30?,32-,33-/m1/s1
InChIKeyLNXAQTZFUXLPIY-IKXYEWCDSA-N
XLogP7.19
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.73
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid with MolForge

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Related Compounds

2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-methoxybenzoic acid
CID 130378758
2-[(E,4R)-4-[(3R,5S,6R,7R,9S,10S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]benzoic acid
CID 130378793
4-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]benzoic acid
CID 130378675
methyl 4-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]benzoate
CID 130352743
2-[(3R)-3-[(3R,5S,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]benzoic acid
CID 130378801
(5R)-5-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-ene-1-sulfonamide
CID 158883005
3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzoic acid
CID 147324746
(3S,5S,6R,7R,10S,13R,17R)-17-[(2R)-butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 130196889
(3R,6R,7R,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(Z,2R)-5-methylidenephosphanyl-5-phenylpent-4-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 129126759
(4R)-4-[(3R,6R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130449914
(4R)-4-[(3R,6R,7R,9S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 129126625
(4R)-4-[(6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 25217836

Frequently Asked Questions

What is the IUPAC name of 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid (CID 130378726) is 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid is CC[C@H]1C(O)C2C3CCC([C@H](C)C/C=C/c4ccc(F)cc4C(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid?
The InChIKey is LNXAQTZFUXLPIY-IKXYEWCDSA-N. The full InChI is InChI=1S/C33H47FO4/c1-5-23-28-18-22(35)13-15-33(28,4)27-14-16-32(3)25(11-12-26(32)29(27)30(23)36)19(2)7-6-8-20-9-10-21(34)17-24(20)31(37)38/h6,8-10,17,19,22-23,25-30,35-36H,5,7,11-16,18H2,1-4H3,(H,37,38)/b8-6+/t19-,22-,23-,25?,26?,27?,28+,29?,30?,32-,33-/m1/s1.
What are the key properties of 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid?
2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid has a molecular weight of 526.73 g/mol, XLogP of 7.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,4R)-4-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]-5-fluorobenzoic acid is sourced from PubChem (CID 130378726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).