[(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate

C21H23F3O5S — CID 135034186

IUPAC[(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/OS(=O)(=O)C(F)(F)F)C[C@@H]12
InChIInChI=1S/C21H23F3O5S/c1-20-8-7-16-15-6-4-14(28-2)9-12(15)3-5-17(16)18(20)10-13(19(20)25)11-29-30(26,27)21(22,23)24/h4,6,9,11,16-18H,3,5,7-8,10H2,1-2H3/b13-11+/t16-,17-,18+,20-/m1/s1
InChIKeyRWKVBPNOQDUIOS-RAAAAISZSA-N
MW444.47 g/mol
LogP4.48
Rot. Bonds3

About [(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate

[(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate (PubChem CID 135034186) has the molecular formula C21H23F3O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is [(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate
PubChem CID135034186
Molecular FormulaC21H23F3O5S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Name[(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/OS(=O)(=O)C(F)(F)F)C[C@@H]12
InChIInChI=1S/C21H23F3O5S/c1-20-8-7-16-15-6-4-14(28-2)9-12(15)3-5-17(16)18(20)10-13(19(20)25)11-29-30(26,27)21(22,23)24/h4,6,9,11,16-18H,3,5,7-8,10H2,1-2H3/b13-11+/t16-,17-,18+,20-/m1/s1
InChIKeyRWKVBPNOQDUIOS-RAAAAISZSA-N
XLogP4.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Estrogens, Conjugated
CID 45357473
(+)-Estrone 3-methyl ether
CID 92895
Estrone 3-sulfate(1-)
CID 20056857
2-MeOEMATE
CID 9842809
Estrone Sodium Sulfate
CID 23667301
Potassium estrone sulfate
CID 23674502
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] formate
CID 10334856
3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 624988
(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11132151
[(8S,9S,13S,14S,17S)-17-acetyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 53361061
[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-17-(2-oxopropyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 53361062
5beta-12-METHOXY-4,4-BISNOR-8,11,13-PODOCARPATRIEN-3-ONE
CID 6708693

Frequently Asked Questions

What is the IUPAC name of [(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate (CID 135034186) is [(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/OS(=O)(=O)C(F)(F)F)C[C@@H]12.
What is the InChIKey of [(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate?
The InChIKey is RWKVBPNOQDUIOS-RAAAAISZSA-N. The full InChI is InChI=1S/C21H23F3O5S/c1-20-8-7-16-15-6-4-14(28-2)9-12(15)3-5-17(16)18(20)10-13(19(20)25)11-29-30(26,27)21(22,23)24/h4,6,9,11,16-18H,3,5,7-8,10H2,1-2H3/b13-11+/t16-,17-,18+,20-/m1/s1.
What are the key properties of [(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate?
[(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate has a molecular weight of 444.47 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(8R,9S,13R,14S)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl] trifluoromethanesulfonate is sourced from PubChem (CID 135034186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).