azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane

C40H66F3NO5S — CID 144681885

IUPACazane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane
SMILESCC.CC.CC.CC1(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@]2(C)C1CC[C@@]1(C)C3CC[C@@]4(C(=O)OCc5ccccc5)CCC[C@@H]4[C@H]3CCC12.N
InChIInChI=1S/C34H45F3O5S.3C2H6.H3N/c1-30(2)26-15-18-31(3)24-14-20-33(29(38)41-21-22-9-6-5-7-10-22)17-8-11-25(33)23(24)12-13-27(31)32(26,4)19-16-28(30)42-43(39,40)34(35,36)37;3*1-2;/h5-7,9-10,16,23-27H,8,11-15,17-21H2,1-4H3;3*1-2H3;1H3/t23-,24?,25+,26?,27?,31-,32-,33-;;;;/m0..../s1
InChIKeyFACHFBSBQRKAHM-NEYZGYHWSA-N
MW730.03 g/mol
LogP11.80
Rot. Bonds5

About azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane

azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane (PubChem CID 144681885) has the molecular formula C40H66F3NO5S and a molecular weight of 730.03 g/mol. Its IUPAC name is azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane.

Molecular Properties

Compound Nameazane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane
PubChem CID144681885
Molecular FormulaC40H66F3NO5S
Molecular Weight730.03 g/mol
Exact Mass729.46
IUPAC Nameazane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane
SMILESCC.CC.CC.CC1(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@]2(C)C1CC[C@@]1(C)C3CC[C@@]4(C(=O)OCc5ccccc5)CCC[C@@H]4[C@H]3CCC12.N
InChIInChI=1S/C34H45F3O5S.3C2H6.H3N/c1-30(2)26-15-18-31(3)24-14-20-33(29(38)41-21-22-9-6-5-7-10-22)17-8-11-25(33)23(24)12-13-27(31)32(26,4)19-16-28(30)42-43(39,40)34(35,36)37;3*1-2;/h5-7,9-10,16,23-27H,8,11-15,17-21H2,1-4H3;3*1-2H3;1H3/t23-,24?,25+,26?,27?,31-,32-,33-;;;;/m0..../s1
InChIKeyFACHFBSBQRKAHM-NEYZGYHWSA-N
XLogP11.80
TPSA104.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.03
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane with MolForge

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Related Compounds

benzyl 5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 131968026
benzyl 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 126587635
benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene
CID 144681840
benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-1-yl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 144681853
benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene
CID 144981191
(3a-amino-1-tert-butyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl) trifluoromethanesulfonate
CID 123519575
(1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 162620394
(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
[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] trifluoromethanesulfonate
CID 142798032
benzoic acid;N-[[3-(2,2-dimethylpropyl)phenyl]methyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;formamide;prop-1-ene
CID 145494941
formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene
CID 145170713

Frequently Asked Questions

What is the IUPAC name of azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane?
The IUPAC name of azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane (CID 144681885) is azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane.
What is the SMILES notation for azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane?
The canonical SMILES for azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane is CC.CC.CC.CC1(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@]2(C)C1CC[C@@]1(C)C3CC[C@@]4(C(=O)OCc5ccccc5)CCC[C@@H]4[C@H]3CCC12.N.
What is the InChIKey of azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane?
The InChIKey is FACHFBSBQRKAHM-NEYZGYHWSA-N. The full InChI is InChI=1S/C34H45F3O5S.3C2H6.H3N/c1-30(2)26-15-18-31(3)24-14-20-33(29(38)41-21-22-9-6-5-7-10-22)17-8-11-25(33)23(24)12-13-27(31)32(26,4)19-16-28(30)42-43(39,40)34(35,36)37;3*1-2;/h5-7,9-10,16,23-27H,8,11-15,17-21H2,1-4H3;3*1-2H3;1H3/t23-,24?,25+,26?,27?,31-,32-,33-;;;;/m0..../s1.
What are the key properties of azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane?
azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane has a molecular weight of 730.03 g/mol, XLogP of 11.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzyl (3aS,5bS,11aR,13aS,13bR)-5b,8,8,11a-tetramethyl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane is sourced from PubChem (CID 144681885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).