5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate

C35H45FO6S — CID 22941779

IUPAC5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC[C@@H]2Cc3cc(OC4CCCCO4)ccc3[C@@H]3[C@@H]2[C@@H]2CCC(=O)[C@@]2(C)C[C@@H]3F)cc1
InChIInChI=1S/C35H45FO6S/c1-23-10-13-27(14-11-23)43(38,39)41-19-6-3-4-8-24-20-25-21-26(42-32-9-5-7-18-40-32)12-15-28(25)34-30(36)22-35(2)29(33(24)34)16-17-31(35)37/h10-15,21,24,29-30,32-34H,3-9,16-20,22H2,1-2H3/t24-,29+,30+,32?,33+,34+,35+/m1/s1
InChIKeyMMPKCUQAPNLAIM-WSCVZIOGSA-N
MW612.80 g/mol
LogP7.47
Rot. Bonds10

About 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate

5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate (PubChem CID 22941779) has the molecular formula C35H45FO6S and a molecular weight of 612.80 g/mol. Its IUPAC name is 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate
PubChem CID22941779
Molecular FormulaC35H45FO6S
Molecular Weight612.80 g/mol
Exact Mass612.29
IUPAC Name5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC[C@@H]2Cc3cc(OC4CCCCO4)ccc3[C@@H]3[C@@H]2[C@@H]2CCC(=O)[C@@]2(C)C[C@@H]3F)cc1
InChIInChI=1S/C35H45FO6S/c1-23-10-13-27(14-11-23)43(38,39)41-19-6-3-4-8-24-20-25-21-26(42-32-9-5-7-18-40-32)12-15-28(25)34-30(36)22-35(2)29(33(24)34)16-17-31(35)37/h10-15,21,24,29-30,32-34H,3-9,16-20,22H2,1-2H3/t24-,29+,30+,32?,33+,34+,35+/m1/s1
InChIKeyMMPKCUQAPNLAIM-WSCVZIOGSA-N
XLogP7.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate?
The IUPAC name of 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate (CID 22941779) is 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCC[C@@H]2Cc3cc(OC4CCCCO4)ccc3[C@@H]3[C@@H]2[C@@H]2CCC(=O)[C@@]2(C)C[C@@H]3F)cc1.
What is the InChIKey of 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate?
The InChIKey is MMPKCUQAPNLAIM-WSCVZIOGSA-N. The full InChI is InChI=1S/C35H45FO6S/c1-23-10-13-27(14-11-23)43(38,39)41-19-6-3-4-8-24-20-25-21-26(42-32-9-5-7-18-40-32)12-15-28(25)34-30(36)22-35(2)29(33(24)34)16-17-31(35)37/h10-15,21,24,29-30,32-34H,3-9,16-20,22H2,1-2H3/t24-,29+,30+,32?,33+,34+,35+/m1/s1.
What are the key properties of 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate?
5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate has a molecular weight of 612.80 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22941779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).