(8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C21H26BrF5O2 — CID 90850558

IUPAC(8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESO=C1CC[C@H]2C(=C1Br)CC[C@@H]1[C@@H]2CCC2(C(CO)C(F)(F)C(F)(F)F)CCC[C@@H]12
InChIInChI=1S/C21H26BrF5O2/c22-18-14-4-3-13-12(11(14)5-6-16(18)29)7-9-19(8-1-2-15(13)19)17(10-28)20(23,24)21(25,26)27/h11-13,15,17,28H,1-10H2/t11-,12-,13-,15+,17?,19?/m1/s1
InChIKeyIIDQRNWLQKPCQQ-GSGQHCLMSA-N
MW485.33 g/mol
LogP6.03
Rot. Bonds3

About (8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 90850558) has the molecular formula C21H26BrF5O2 and a molecular weight of 485.33 g/mol. Its IUPAC name is (8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID90850558
Molecular FormulaC21H26BrF5O2
Molecular Weight485.33 g/mol
Exact Mass484.10
IUPAC Name(8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESO=C1CC[C@H]2C(=C1Br)CC[C@@H]1[C@@H]2CCC2(C(CO)C(F)(F)C(F)(F)F)CCC[C@@H]12
InChIInChI=1S/C21H26BrF5O2/c22-18-14-4-3-13-12(11(14)5-6-16(18)29)7-9-19(8-1-2-15(13)19)17(10-28)20(23,24)21(25,26)27/h11-13,15,17,28H,1-10H2/t11-,12-,13-,15+,17?,19?/m1/s1
InChIKeyIIDQRNWLQKPCQQ-GSGQHCLMSA-N
XLogP6.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 90850558) is (8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is O=C1CC[C@H]2C(=C1Br)CC[C@@H]1[C@@H]2CCC2(C(CO)C(F)(F)C(F)(F)F)CCC[C@@H]12.
What is the InChIKey of (8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is IIDQRNWLQKPCQQ-GSGQHCLMSA-N. The full InChI is InChI=1S/C21H26BrF5O2/c22-18-14-4-3-13-12(11(14)5-6-16(18)29)7-9-19(8-1-2-15(13)19)17(10-28)20(23,24)21(25,26)27/h11-13,15,17,28H,1-10H2/t11-,12-,13-,15+,17?,19?/m1/s1.
What are the key properties of (8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 485.33 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,14S)-4-bromo-13-(3,3,4,4,4-pentafluoro-1-hydroxybutan-2-yl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90850558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).