[2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate

C29H35FO6S — CID 22842966

IUPAC[2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)[C@@]2(O)[C@@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)C4=CC[C@@]32C)cc1
InChIInChI=1S/C29H35FO6S/c1-17-5-7-20(8-6-17)37(34,35)36-16-26(32)29(33)18(2)13-23-21-15-25(30)24-14-19(31)9-11-27(24,3)22(21)10-12-28(23,29)4/h5-8,10,14,18,21,23,25,33H,9,11-13,15-16H2,1-4H3/t18-,21+,23-,25-,27+,28-,29-/m0/s1
InChIKeyWGYJUXVQESGOLN-WXDLYDOXSA-N
MW530.66 g/mol
LogP4.65
Rot. Bonds5

About [2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate

[2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 22842966) has the molecular formula C29H35FO6S and a molecular weight of 530.66 g/mol. Its IUPAC name is [2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID22842966
Molecular FormulaC29H35FO6S
Molecular Weight530.66 g/mol
Exact Mass530.21
IUPAC Name[2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)[C@@]2(O)[C@@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)C4=CC[C@@]32C)cc1
InChIInChI=1S/C29H35FO6S/c1-17-5-7-20(8-6-17)37(34,35)36-16-26(32)29(33)18(2)13-23-21-15-25(30)24-14-19(31)9-11-27(24,3)22(21)10-12-28(23,29)4/h5-8,10,14,18,21,23,25,33H,9,11-13,15-16H2,1-4H3/t18-,21+,23-,25-,27+,28-,29-/m0/s1
InChIKeyWGYJUXVQESGOLN-WXDLYDOXSA-N
XLogP4.65
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate (CID 22842966) is [2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(=O)[C@@]2(O)[C@@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)C4=CC[C@@]32C)cc1.
What is the InChIKey of [2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is WGYJUXVQESGOLN-WXDLYDOXSA-N. The full InChI is InChI=1S/C29H35FO6S/c1-17-5-7-20(8-6-17)37(34,35)36-16-26(32)29(33)18(2)13-23-21-15-25(30)24-14-19(31)9-11-27(24,3)22(21)10-12-28(23,29)4/h5-8,10,14,18,21,23,25,33H,9,11-13,15-16H2,1-4H3/t18-,21+,23-,25-,27+,28-,29-/m0/s1.
What are the key properties of [2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
[2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 530.66 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6S,8S,10R,13S,14S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 22842966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).