[(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate

C26H41F3O5S — CID 22853861

IUPAC[(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESCCOC[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@]4(COCC)C3CC[C@@H]2C1
InChIInChI=1S/C26H41F3O5S/c1-5-32-16-18-9-12-23(3)19(15-18)7-8-21-20(23)10-13-24(4)22(34-35(30,31)26(27,28)29)11-14-25(21,24)17-33-6-2/h11,18-21H,5-10,12-17H2,1-4H3/t18-,19+,20?,21?,23-,24+,25-/m0/s1
InChIKeyKFPKVWIZDBCKEB-HFTQUUJFSA-N
MW522.67 g/mol
LogP6.45
Rot. Bonds8

About [(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate

[(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (PubChem CID 22853861) has the molecular formula C26H41F3O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is [(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
PubChem CID22853861
Molecular FormulaC26H41F3O5S
Molecular Weight522.67 g/mol
Exact Mass522.26
IUPAC Name[(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESCCOC[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@]4(COCC)C3CC[C@@H]2C1
InChIInChI=1S/C26H41F3O5S/c1-5-32-16-18-9-12-23(3)19(15-18)7-8-21-20(23)10-13-24(4)22(34-35(30,31)26(27,28)29)11-14-25(21,24)17-33-6-2/h11,18-21H,5-10,12-17H2,1-4H3/t18-,19+,20?,21?,23-,24+,25-/m0/s1
InChIKeyKFPKVWIZDBCKEB-HFTQUUJFSA-N
XLogP6.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (CID 22853861) is [(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is CCOC[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@]4(COCC)C3CC[C@@H]2C1.
What is the InChIKey of [(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The InChIKey is KFPKVWIZDBCKEB-HFTQUUJFSA-N. The full InChI is InChI=1S/C26H41F3O5S/c1-5-32-16-18-9-12-23(3)19(15-18)7-8-21-20(23)10-13-24(4)22(34-35(30,31)26(27,28)29)11-14-25(21,24)17-33-6-2/h11,18-21H,5-10,12-17H2,1-4H3/t18-,19+,20?,21?,23-,24+,25-/m0/s1.
What are the key properties of [(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
[(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate has a molecular weight of 522.67 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,10S,13S,14S)-3,14-bis(ethoxymethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is sourced from PubChem (CID 22853861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).