(8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C36H47BrO3 — CID 25233236

IUPAC(8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OCCCCCCCCCBr)cc3)C[C@@]21C
InChIInChI=1S/C36H47BrO3/c1-3-20-36(39)21-19-33-31-17-13-27-24-28(38)14-18-30(27)34(31)32(25-35(33,36)2)26-11-15-29(16-12-26)40-23-10-8-6-4-5-7-9-22-37/h11-12,15-16,24,31-33,39H,4-10,13-14,17-19,21-23,25H2,1-2H3/t31-,32+,33-,35-,36-/m0/s1
InChIKeyGQCDQIIOUJFRSR-ROUCXSTQSA-N
MW607.67 g/mol
LogP8.84
Rot. Bonds11

About (8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 25233236) has the molecular formula C36H47BrO3 and a molecular weight of 607.67 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID25233236
Molecular FormulaC36H47BrO3
Molecular Weight607.67 g/mol
Exact Mass606.27
IUPAC Name(8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OCCCCCCCCCBr)cc3)C[C@@]21C
InChIInChI=1S/C36H47BrO3/c1-3-20-36(39)21-19-33-31-17-13-27-24-28(38)14-18-30(27)34(31)32(25-35(33,36)2)26-11-15-29(16-12-26)40-23-10-8-6-4-5-7-9-22-37/h11-12,15-16,24,31-33,39H,4-10,13-14,17-19,21-23,25H2,1-2H3/t31-,32+,33-,35-,36-/m0/s1
InChIKeyGQCDQIIOUJFRSR-ROUCXSTQSA-N
XLogP8.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[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 (8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 25233236) is (8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OCCCCCCCCCBr)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GQCDQIIOUJFRSR-ROUCXSTQSA-N. The full InChI is InChI=1S/C36H47BrO3/c1-3-20-36(39)21-19-33-31-17-13-27-24-28(38)14-18-30(27)34(31)32(25-35(33,36)2)26-11-15-29(16-12-26)40-23-10-8-6-4-5-7-9-22-37/h11-12,15-16,24,31-33,39H,4-10,13-14,17-19,21-23,25H2,1-2H3/t31-,32+,33-,35-,36-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 607.67 g/mol, XLogP of 8.84, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-[4-(9-bromononoxy)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 25233236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).