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

C23H33FO4 — CID 90899832

IUPAC[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(CC(O)[C@@H]3[C@H]2CC[C@]2(C)C(O)CC[C@@H]32)C1C#CF
InChIInChI=1S/C23H33FO4/c1-13(25)28-19-7-10-22(2)16-6-9-23(3)15(4-5-20(23)27)21(16)18(26)12-17(22)14(19)8-11-24/h14-21,26-27H,4-7,9-10,12H2,1-3H3/t14?,15-,16+,17?,18?,19?,20?,21-,22+,23-/m0/s1
InChIKeyANXAZDHPSRZAQO-DBWRZKKPSA-N
MW392.51 g/mol
LogP3.45
Rot. Bonds1

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

[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 90899832) has the molecular formula C23H33FO4 and a molecular weight of 392.51 g/mol. Its IUPAC name is [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID90899832
Molecular FormulaC23H33FO4
Molecular Weight392.51 g/mol
Exact Mass392.24
IUPAC Name[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(CC(O)[C@@H]3[C@H]2CC[C@]2(C)C(O)CC[C@@H]32)C1C#CF
InChIInChI=1S/C23H33FO4/c1-13(25)28-19-7-10-22(2)16-6-9-23(3)15(4-5-20(23)27)21(16)18(26)12-17(22)14(19)8-11-24/h14-21,26-27H,4-7,9-10,12H2,1-3H3/t14?,15-,16+,17?,18?,19?,20?,21-,22+,23-/m0/s1
InChIKeyANXAZDHPSRZAQO-DBWRZKKPSA-N
XLogP3.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 90709343
(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 91419013
(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 87751914
(3R,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,17-tetrol
CID 161393007
(3S,5R,7S,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 68999577
[(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate
CID 59748867
2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate
CID 91206850
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 90899832) is [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(CC(O)[C@@H]3[C@H]2CC[C@]2(C)C(O)CC[C@@H]32)C1C#CF.
What is the InChIKey of [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is ANXAZDHPSRZAQO-DBWRZKKPSA-N. The full InChI is InChI=1S/C23H33FO4/c1-13(25)28-19-7-10-22(2)16-6-9-23(3)15(4-5-20(23)27)21(16)18(26)12-17(22)14(19)8-11-24/h14-21,26-27H,4-7,9-10,12H2,1-3H3/t14?,15-,16+,17?,18?,19?,20?,21-,22+,23-/m0/s1.
What are the key properties of [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 392.51 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-7,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 90899832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).