[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate

C26H31FO3 — CID 78210072

IUPAC[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate
SMILESC[C@]12CC[C@H](OC(=O)c3ccc(F)cc3)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C26H31FO3/c1-25-13-11-19(30-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28)26(21,2)14-12-22(20)25/h3-7,19-22H,8-15H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1
InChIKeyIUSJWDXQDRIDEQ-ULLPPOAPSA-N
MW410.53 g/mol
LogP5.88
Rot. Bonds2

About [(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate

[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate (PubChem CID 78210072) has the molecular formula C26H31FO3 and a molecular weight of 410.53 g/mol. Its IUPAC name is [(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate
PubChem CID78210072
Molecular FormulaC26H31FO3
Molecular Weight410.53 g/mol
Exact Mass410.23
IUPAC Name[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate
SMILESC[C@]12CC[C@H](OC(=O)c3ccc(F)cc3)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C26H31FO3/c1-25-13-11-19(30-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28)26(21,2)14-12-22(20)25/h3-7,19-22H,8-15H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1
InChIKeyIUSJWDXQDRIDEQ-ULLPPOAPSA-N
XLogP5.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate?
The IUPAC name of [(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate (CID 78210072) is [(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate.
What is the SMILES notation for [(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate?
The canonical SMILES for [(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate is C[C@]12CC[C@H](OC(=O)c3ccc(F)cc3)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of [(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate?
The InChIKey is IUSJWDXQDRIDEQ-ULLPPOAPSA-N. The full InChI is InChI=1S/C26H31FO3/c1-25-13-11-19(30-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28)26(21,2)14-12-22(20)25/h3-7,19-22H,8-15H2,1-2H3/t19-,20?,21?,22?,25-,26-/m0/s1.
What are the key properties of [(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate?
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate has a molecular weight of 410.53 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-fluorobenzoate is sourced from PubChem (CID 78210072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).