(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

C56H99FN2O4S — CID 153354626

About (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

(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 (PubChem CID 153354626) has the molecular formula C56H99FN2O4S and a molecular weight of 915.48 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 153354626
• Molecular Formula: C56H99FN2O4S
• Molecular Weight: 915.48 g/mol
• Exact Mass: 914.73
• IUPAC Name: (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
• SMILES: C=C(C)C.CC1(C)C(C2=CCC(CF)CC2)=CCC2(C)[C@H]1CCC1(C)C3CCC4(NCCN5CCSCC5)CCC[C@@H]4C3CC[C@@H]12.CCCCCCCCCCCC.O=CO.O=CO
• InChI: InChI=1S/C38H61FN2S.C12H26.C4H8.2CH2O2/c1-35(2)30(28-9-7-27(26-39)8-10-28)13-17-37(4)33(35)15-18-36(3)31-14-19-38(40-20-21-41-22-24-42-25-23-41)16-5-6-32(38)29(31)11-12-34(36)37;1-3-5-7-9-11-12-10-8-6-4-2;1-4(2)3;2*2-1-3/h9,13,27,29,31-34,40H,5-8,10-12,14-26H2,1-4H3;3-12H2,1-2H3;1H2,2-3H3;2*1H,(H,2,3)/t27?,29?,31?,32-,33+,34+,36?,37?,38?;;;;/m1..../s1
• InChIKey: DEXBKPHWEMMDOR-JENRSHFXSA-N
• XLogP: 14.99
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.48
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=C(C)C.CC1(C)C(C2=CCC(CF)CC2)=CCC2(C)[C@H]1CCC1(C)C3CCC4(NCCN5CCSCC5)CCC[C@@H]4C3CC[C@@H]12.CCCCCCCCCCCC.O=CO.O=CO.

What is the InChIKey of (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?

The InChIKey is DEXBKPHWEMMDOR-JENRSHFXSA-N. The full InChI is InChI=1S/C38H61FN2S.C12H26.C4H8.2CH2O2/c1-35(2)30(28-9-7-27(26-39)8-10-28)13-17-37(4)33(35)15-18-36(3)31-14-19-38(40-20-21-41-22-24-42-25-23-41)16-5-6-32(38)29(31)11-12-34(36)37;1-3-5-7-9-11-12-10-8-6-4-2;1-4(2)3;2*2-1-3/h9,13,27,29,31-34,40H,5-8,10-12,14-26H2,1-4H3;3-12H2,1-2H3;1H2,2-3H3;2*1H,(H,2,3)/t27?,29?,31?,32-,33+,34+,36?,37?,38?;;;;/m1..../s1.

What are the key properties of (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?

(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 has a molecular weight of 915.48 g/mol, XLogP of 14.99, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 153354626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).