(8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate

C32H31F3O6S2 — CID 165436426

IUPAC(8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate
SMILESCOc1cc2c(cc1[S+]1c3ccccc3Oc3ccccc31)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C31H31O3S.CHF3O3S/c1-31-16-15-20-21(23(31)13-14-30(31)32)12-11-19-17-26(33-2)29(18-22(19)20)35-27-9-5-3-7-24(27)34-25-8-4-6-10-28(25)35;2-1(3,4)8(5,6)7/h3-10,17-18,20-21,23H,11-16H2,1-2H3;(H,5,6,7)/q+1;/p-1/t20-,21+,23-,31-;/m0./s1
InChIKeyUJNQTQKHQNVOGB-AUCXVWCVSA-M
MW632.72 g/mol
LogP7.37
Rot. Bonds2

About (8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate

(8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate (PubChem CID 165436426) has the molecular formula C32H31F3O6S2 and a molecular weight of 632.72 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate
PubChem CID165436426
Molecular FormulaC32H31F3O6S2
Molecular Weight632.72 g/mol
Exact Mass632.15
IUPAC Name(8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate
SMILESCOc1cc2c(cc1[S+]1c3ccccc3Oc3ccccc31)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C31H31O3S.CHF3O3S/c1-31-16-15-20-21(23(31)13-14-30(31)32)12-11-19-17-26(33-2)29(18-22(19)20)35-27-9-5-3-7-24(27)34-25-8-4-6-10-28(25)35;2-1(3,4)8(5,6)7/h3-10,17-18,20-21,23H,11-16H2,1-2H3;(H,5,6,7)/q+1;/p-1/t20-,21+,23-,31-;/m0./s1
InChIKeyUJNQTQKHQNVOGB-AUCXVWCVSA-M
XLogP7.37
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(8R,9S,13S,14S)-13-methyl-3-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 139124957
(13R,14S,18S)-6,6-difluoro-18-methyl-7-oxa-5-thiapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-17-one
CID 162411275
(8R,9S,13S,14S)-3-((5,5-difluoro-5-(phenylsulfonyl)pentyl)oxy)-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one
CID 163297796
(S)-10-(2-methoxy-6-(1-methoxy-1-oxopropan-2-yl)naphthalen-1-yl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436428
(8R,9S,13S,14S)-2-methoxy-13-methyl-3-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 69205717
(8S,9S,13S,14S)-2-methoxy-13-methyl-1-(trifluoromethylsulfonyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 69530910
[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-cyclohexylmethanone
CID 155721972
1-[(3aS,9bS)-7-[(5-fluoro-2-methylphenyl)methoxy]-9b-[3-(4-fluorophenyl)dioxathiiran-3-yl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(1,1-dioxothian-4-yl)ethanone
CID 155721985
(3R)-3-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-3a-methyl-2,3,4,5-tetrahydro-1H-cyclopenta[a]naphthalene-3-carbonyl]-2-[(4-fluorophenyl)methyl]cyclopentan-1-one
CID 155722012
Bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[1-(3,4-dimethylphenyl)cyclohexyl]-1,2-dimethylbenzene;4-[1-(3,4-dimethylphenyl)cyclopentyl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)propan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfanyl-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 157232934
bis(3,4-dimethylphenyl)methanone;3-butan-2-yl-1,5,6-trimethylcyclohexene;4-butan-2-yl-1,2,4-trimethyl-2,3-dihydro-1H-naphthalene;4-(3,4-dimethylcyclohexyl)-1,2-dimethylcyclohexane;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;(2,3-dimethylphenyl)-(3,4-dimethylphenyl)methanone;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-1,2-dimethylbenzene
CID 157473344
Bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;4-[1-(3,4-dimethylphenyl)-2,2,2-trifluoro-1-phenylethyl]-1,2-dimethylbenzene;2,3,6,7,9-pentamethyl-9-(trifluoromethyl)xanthene;1,2,4,5-tetramethylbenzene
CID 157514456

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate?
The IUPAC name of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate (CID 165436426) is (8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate.
What is the SMILES notation for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate?
The canonical SMILES for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate is COc1cc2c(cc1[S+]1c3ccccc3Oc3ccccc31)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate?
The InChIKey is UJNQTQKHQNVOGB-AUCXVWCVSA-M. The full InChI is InChI=1S/C31H31O3S.CHF3O3S/c1-31-16-15-20-21(23(31)13-14-30(31)32)12-11-19-17-26(33-2)29(18-22(19)20)35-27-9-5-3-7-24(27)34-25-8-4-6-10-28(25)35;2-1(3,4)8(5,6)7/h3-10,17-18,20-21,23H,11-16H2,1-2H3;(H,5,6,7)/q+1;/p-1/t20-,21+,23-,31-;/m0./s1.
What are the key properties of (8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate?
(8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate has a molecular weight of 632.72 g/mol, XLogP of 7.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-methoxy-13-methyl-2-phenoxathiin-10-ium-10-yl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;trifluoromethanesulfonate is sourced from PubChem (CID 165436426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).