5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene

C57H103F4N3O3S2 — CID 144944898

IUPAC5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene
SMILESC=CC.C=S1CCN(CC(NC23CCCC2C2CCC4C5(C)CC=C(C6=CCC(C)CC6)C(C)C5CCC4(C)C2CC3)C(F)(F)F)CC1.CC.CC.CC(F)CN1CCS(=O)CC1.CCC.O=CO
InChIInChI=1S/C39H61F3N2S.C7H14FNOS.C3H8.C3H6.2C2H6.CH2O2/c1-26-8-10-28(11-9-26)29-14-18-36(3)31(27(29)2)15-19-37(4)32-16-20-38(17-6-7-33(38)30(32)12-13-34(36)37)43-35(39(40,41)42)25-44-21-23-45(5)24-22-44;1-7(8)6-9-2-4-11(10)5-3-9;2*1-3-2;2*1-2;2-1-3/h10,14,26-27,30-35,43H,5-9,11-13,15-25H2,1-4H3;7H,2-6H2,1H3;3H2,1-2H3;3H,1H2,2H3;2*1-2H3;1H,(H,2,3)
InChIKeyYXKNQRMYJXMVST-UHFFFAOYSA-N
MW1018.59 g/mol
LogP14.40
Rot. Bonds7

About 5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene

5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene (PubChem CID 144944898) has the molecular formula C57H103F4N3O3S2 and a molecular weight of 1018.59 g/mol. Its IUPAC name is 5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene.

Molecular Properties

Compound Name5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene
PubChem CID144944898
Molecular FormulaC57H103F4N3O3S2
Molecular Weight1018.59 g/mol
Exact Mass1017.74
IUPAC Name5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene
SMILESC=CC.C=S1CCN(CC(NC23CCCC2C2CCC4C5(C)CC=C(C6=CCC(C)CC6)C(C)C5CCC4(C)C2CC3)C(F)(F)F)CC1.CC.CC.CC(F)CN1CCS(=O)CC1.CCC.O=CO
InChIInChI=1S/C39H61F3N2S.C7H14FNOS.C3H8.C3H6.2C2H6.CH2O2/c1-26-8-10-28(11-9-26)29-14-18-36(3)31(27(29)2)15-19-37(4)32-16-20-38(17-6-7-33(38)30(32)12-13-34(36)37)43-35(39(40,41)42)25-44-21-23-45(5)24-22-44;1-7(8)6-9-2-4-11(10)5-3-9;2*1-3-2;2*1-2;2-1-3/h10,14,26-27,30-35,43H,5-9,11-13,15-25H2,1-4H3;7H,2-6H2,1H3;3H2,1-2H3;3H,1H2,2H3;2*1-2H3;1H,(H,2,3)
InChIKeyYXKNQRMYJXMVST-UHFFFAOYSA-N
XLogP14.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.59
LogP ≤ 514.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene with MolForge

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Related Compounds

2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine
CID 144944747
4-[(5aR)-5a,5b,8,11a-tetramethyl-3a-[[1,1,1-trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
CID 144944850
4-[5b,8,11a-trimethyl-3a-[[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
CID 155393482
4-[(5aR,11aS)-3a-[(3-amino-1,1,1-trifluoropropan-2-yl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid
CID 155393467
4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
CID 144681927
4-[2-[[9-[4-(fluoromethyl)cyclohexen-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]chrysen-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid;formic acid;prop-1-ene
CID 144944845
4-[(5aR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylic acid;fluoromethane;prop-1-ene
CID 144944596
3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane
CID 145361810
5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol
CID 155028791
dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate
CID 130413859
(7aR,11bS,13bR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-N-(2-thiomorpholin-4-ylethyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine;dodecane;formic acid;2-methylprop-1-ene
CID 153354626
ethane;methyl 4-[(7aR,11bS,13bR)-5b,8,8,11a-tetramethyl-3a-(2-thiomorpholin-4-ylethylamino)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;N-methylmethanamine;2,2,2-trifluoroacetaldehyde
CID 144681887

Frequently Asked Questions

What is the IUPAC name of 5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene?
The IUPAC name of 5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene (CID 144944898) is 5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene.
What is the SMILES notation for 5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene?
The canonical SMILES for 5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene is C=CC.C=S1CCN(CC(NC23CCCC2C2CCC4C5(C)CC=C(C6=CCC(C)CC6)C(C)C5CCC4(C)C2CC3)C(F)(F)F)CC1.CC.CC.CC(F)CN1CCS(=O)CC1.CCC.O=CO.
What is the InChIKey of 5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene?
The InChIKey is YXKNQRMYJXMVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61F3N2S.C7H14FNOS.C3H8.C3H6.2C2H6.CH2O2/c1-26-8-10-28(11-9-26)29-14-18-36(3)31(27(29)2)15-19-37(4)32-16-20-38(17-6-7-33(38)30(32)12-13-34(36)37)43-35(39(40,41)42)25-44-21-23-45(5)24-22-44;1-7(8)6-9-2-4-11(10)5-3-9;2*1-3-2;2*1-2;2-1-3/h10,14,26-27,30-35,43H,5-9,11-13,15-25H2,1-4H3;7H,2-6H2,1H3;3H2,1-2H3;3H,1H2,2H3;2*1-2H3;1H,(H,2,3).
What are the key properties of 5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene?
5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene has a molecular weight of 1018.59 g/mol, XLogP of 14.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-N-[1,1,1-trifluoro-3-(1-methylidene-1,4-thiazinan-4-yl)propan-2-yl]-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-amine;ethane;4-(2-fluoropropyl)-1,4-thiazinane 1-oxide;formic acid;propane;prop-1-ene is sourced from PubChem (CID 144944898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).