[(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate

C22H33F3O5S — CID 90350337

IUPAC[(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate
SMILESCOCO[C@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@H]2CC[C@@]2(C)C=C(OS(=O)(=O)C(F)(F)F)C[C@H]32)C1
InChIInChI=1S/C22H33F3O5S/c1-20-8-7-18-17(19(20)11-16(12-20)30-31(26,27)22(23,24)25)5-4-14-10-15(29-13-28-3)6-9-21(14,18)2/h12,14-15,17-19H,4-11,13H2,1-3H3/t14-,15+,17+,18-,19-,20+,21-/m1/s1
InChIKeyOQEDNAHIBSHNHG-ACPPJNFGSA-N
MW466.56 g/mol
LogP5.38
Rot. Bonds5

About [(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate

[(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate (PubChem CID 90350337) has the molecular formula C22H33F3O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is [(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate
PubChem CID90350337
Molecular FormulaC22H33F3O5S
Molecular Weight466.56 g/mol
Exact Mass466.20
IUPAC Name[(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate
SMILESCOCO[C@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@H]2CC[C@@]2(C)C=C(OS(=O)(=O)C(F)(F)F)C[C@H]32)C1
InChIInChI=1S/C22H33F3O5S/c1-20-8-7-18-17(19(20)11-16(12-20)30-31(26,27)22(23,24)25)5-4-14-10-15(29-13-28-3)6-9-21(14,18)2/h12,14-15,17-19H,4-11,13H2,1-3H3/t14-,15+,17+,18-,19-,20+,21-/m1/s1
InChIKeyOQEDNAHIBSHNHG-ACPPJNFGSA-N
XLogP5.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(3R,5S,8R,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 25068062
[(3S,4aR,6aR,7aS,10aR,11aR,11bR)-3-(methoxymethoxy)-7a,11b-dimethyl-2,3,4,4a,5,6,6a,7,10,10a,11,11a-dodecahydro-1H-cyclopenta[b]phenanthren-8-yl] trifluoromethanesulfonate
CID 90397222
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868913
(3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol
CID 86731981
[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 122182437
3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11668523
(3S,5S,10S,13S)-10,13-dimethyl-3-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2754169
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) trifluoromethanesulfonate
CID 19932518
[(5R,8R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 88584280
(3R,3aR,3bR,5aS,7S,9aS,9bS,11aS)-7-(methoxymethoxy)-9a,11a-dimethyl-3-(4-methylpent-1-ynyl)-3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
CID 11732472
(3S,5R,8S,9R,10S,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163042279
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454248

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate (CID 90350337) is [(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate is COCO[C@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@H]2CC[C@@]2(C)C=C(OS(=O)(=O)C(F)(F)F)C[C@H]32)C1.
What is the InChIKey of [(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate?
The InChIKey is OQEDNAHIBSHNHG-ACPPJNFGSA-N. The full InChI is InChI=1S/C22H33F3O5S/c1-20-8-7-18-17(19(20)11-16(12-20)30-31(26,27)22(23,24)25)5-4-14-10-15(29-13-28-3)6-9-21(14,18)2/h12,14-15,17-19H,4-11,13H2,1-3H3/t14-,15+,17+,18-,19-,20+,21-/m1/s1.
What are the key properties of [(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate?
[(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate has a molecular weight of 466.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8S,9R,10R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90350337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).