[(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate

C24H39FO6S2 — CID 18594061

IUPAC[(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate
SMILESCC[C@@H]1[C@H](C)C[C@H]2[C@@H]3[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C4=CCCC[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C24H39FO6S2/c1-7-16-15(2)14-18-19-21(31-33(6,28)29)20(30-32(5,26)27)17-10-8-9-11-23(17,4)24(19,25)13-12-22(16,18)3/h10,15-16,18-21H,7-9,11-14H2,1-6H3/t15-,16-,18+,19-,20+,21-,22-,23+,24-/m1/s1
InChIKeySCDXYLVNBGHYPM-BIZYHARHSA-N
MW506.70 g/mol
LogP4.61
Rot. Bonds5

About [(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate

[(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate (PubChem CID 18594061) has the molecular formula C24H39FO6S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is [(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate
PubChem CID18594061
Molecular FormulaC24H39FO6S2
Molecular Weight506.70 g/mol
Exact Mass506.22
IUPAC Name[(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate
SMILESCC[C@@H]1[C@H](C)C[C@H]2[C@@H]3[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C4=CCCC[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C24H39FO6S2/c1-7-16-15(2)14-18-19-21(31-33(6,28)29)20(30-32(5,26)27)17-10-8-9-11-23(17,4)24(19,25)13-12-22(16,18)3/h10,15-16,18-21H,7-9,11-14H2,1-6H3/t15-,16-,18+,19-,20+,21-,22-,23+,24-/m1/s1
InChIKeySCDXYLVNBGHYPM-BIZYHARHSA-N
XLogP4.61
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.70
LogP ≤ 54.61
H-Bond Donors ≤ 50
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 [(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate?
The IUPAC name of [(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate (CID 18594061) is [(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate.
What is the SMILES notation for [(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate?
The canonical SMILES for [(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate is CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C4=CCCC[C@]4(C)[C@@]3(F)CC[C@]12C.
What is the InChIKey of [(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate?
The InChIKey is SCDXYLVNBGHYPM-BIZYHARHSA-N. The full InChI is InChI=1S/C24H39FO6S2/c1-7-16-15(2)14-18-19-21(31-33(6,28)29)20(30-32(5,26)27)17-10-8-9-11-23(17,4)24(19,25)13-12-22(16,18)3/h10,15-16,18-21H,7-9,11-14H2,1-6H3/t15-,16-,18+,19-,20+,21-,22-,23+,24-/m1/s1.
What are the key properties of [(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate?
[(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate has a molecular weight of 506.70 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R,8R,9R,10S,13R,14S,16R,17R)-17-ethyl-9-fluoro-10,13,16-trimethyl-6-methylsulfonyloxy-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] methanesulfonate is sourced from PubChem (CID 18594061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).