trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate

C32H31F3O5S — CID 22871647

IUPACtrifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
SMILESC[C@]12CC[C@@H]3c4ccc(S(=O)(=O)OC(F)(F)F)cc4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H31F3O5S/c1-31-18-17-26-25-14-12-24(41(37,38)40-32(33,34)35)19-21(25)9-13-27(26)28(31)15-16-29(31)30(36)20-7-10-23(11-8-20)39-22-5-3-2-4-6-22/h2-8,10-12,14,19,26-29H,9,13,15-18H2,1H3/t26-,27-,28+,29-,31+/m1/s1
InChIKeySAYGODDADWXXQP-KBMGTAGUSA-N
MW584.66 g/mol
LogP8.06
Rot. Bonds6

About trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate

trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate (PubChem CID 22871647) has the molecular formula C32H31F3O5S and a molecular weight of 584.66 g/mol. Its IUPAC name is trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate.

Molecular Properties

Compound Nametrifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
PubChem CID22871647
Molecular FormulaC32H31F3O5S
Molecular Weight584.66 g/mol
Exact Mass584.18
IUPAC Nametrifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
SMILESC[C@]12CC[C@@H]3c4ccc(S(=O)(=O)OC(F)(F)F)cc4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H31F3O5S/c1-31-18-17-26-25-14-12-24(41(37,38)40-32(33,34)35)19-21(25)9-13-27(26)28(31)15-16-29(31)30(36)20-7-10-23(11-8-20)39-22-5-3-2-4-6-22/h2-8,10-12,14,19,26-29H,9,13,15-18H2,1H3/t26-,27-,28+,29-,31+/m1/s1
InChIKeySAYGODDADWXXQP-KBMGTAGUSA-N
XLogP8.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate?
The IUPAC name of trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate (CID 22871647) is trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate.
What is the SMILES notation for trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate?
The canonical SMILES for trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate is C[C@]12CC[C@@H]3c4ccc(S(=O)(=O)OC(F)(F)F)cc4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate?
The InChIKey is SAYGODDADWXXQP-KBMGTAGUSA-N. The full InChI is InChI=1S/C32H31F3O5S/c1-31-18-17-26-25-14-12-24(41(37,38)40-32(33,34)35)19-21(25)9-13-27(26)28(31)15-16-29(31)30(36)20-7-10-23(11-8-20)39-22-5-3-2-4-6-22/h2-8,10-12,14,19,26-29H,9,13,15-18H2,1H3/t26-,27-,28+,29-,31+/m1/s1.
What are the key properties of trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate?
trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate has a molecular weight of 584.66 g/mol, XLogP of 8.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate is sourced from PubChem (CID 22871647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).