5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate

C39H53FO7S — CID 20683880

IUPAC5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate
SMILESC[C@]12CC[C@@H]3c4cc(F)c(OC5CCCCO5)cc4C[C@@H](CCCCCOS(=O)(=O)c4ccccc4)[C@H]3[C@@H]1CC[C@@H]2OC1CCCCO1
InChIInChI=1S/C39H53FO7S/c1-39-20-19-30-31-26-33(40)34(46-36-15-7-10-21-43-36)25-28(31)24-27(12-4-3-9-23-45-48(41,42)29-13-5-2-6-14-29)38(30)32(39)17-18-35(39)47-37-16-8-11-22-44-37/h2,5-6,13-14,25-27,30,32,35-38H,3-4,7-12,15-24H2,1H3/t27-,30-,32+,35+,36?,37?,38-,39+/m1/s1
InChIKeyADSQYFQQJHKXTR-YOZSQFAQSA-N
MW684.91 g/mol
LogP8.69
Rot. Bonds12

About 5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate

5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate (PubChem CID 20683880) has the molecular formula C39H53FO7S and a molecular weight of 684.91 g/mol. Its IUPAC name is 5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate.

Molecular Properties

Compound Name5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate
PubChem CID20683880
Molecular FormulaC39H53FO7S
Molecular Weight684.91 g/mol
Exact Mass684.35
IUPAC Name5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate
SMILESC[C@]12CC[C@@H]3c4cc(F)c(OC5CCCCO5)cc4C[C@@H](CCCCCOS(=O)(=O)c4ccccc4)[C@H]3[C@@H]1CC[C@@H]2OC1CCCCO1
InChIInChI=1S/C39H53FO7S/c1-39-20-19-30-31-26-33(40)34(46-36-15-7-10-21-43-36)25-28(31)24-27(12-4-3-9-23-45-48(41,42)29-13-5-2-6-14-29)38(30)32(39)17-18-35(39)47-37-16-8-11-22-44-37/h2,5-6,13-14,25-27,30,32,35-38H,3-4,7-12,15-24H2,1H3/t27-,30-,32+,35+,36?,37?,38-,39+/m1/s1
InChIKeyADSQYFQQJHKXTR-YOZSQFAQSA-N
XLogP8.69
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate?
The IUPAC name of 5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate (CID 20683880) is 5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate.
What is the SMILES notation for 5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate?
The canonical SMILES for 5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate is C[C@]12CC[C@@H]3c4cc(F)c(OC5CCCCO5)cc4C[C@@H](CCCCCOS(=O)(=O)c4ccccc4)[C@H]3[C@@H]1CC[C@@H]2OC1CCCCO1.
What is the InChIKey of 5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate?
The InChIKey is ADSQYFQQJHKXTR-YOZSQFAQSA-N. The full InChI is InChI=1S/C39H53FO7S/c1-39-20-19-30-31-26-33(40)34(46-36-15-7-10-21-43-36)25-28(31)24-27(12-4-3-9-23-45-48(41,42)29-13-5-2-6-14-29)38(30)32(39)17-18-35(39)47-37-16-8-11-22-44-37/h2,5-6,13-14,25-27,30,32,35-38H,3-4,7-12,15-24H2,1H3/t27-,30-,32+,35+,36?,37?,38-,39+/m1/s1.
What are the key properties of 5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate?
5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate has a molecular weight of 684.91 g/mol, XLogP of 8.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R,8R,9S,13S,14S,17S)-2-fluoro-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl benzenesulfonate is sourced from PubChem (CID 20683880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).