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

C43H69FN2O4S — CID 144944845

About 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

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 (PubChem CID 144944845) has the molecular formula C43H69FN2O4S and a molecular weight of 729.10 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 144944845
• Molecular Formula: C43H69FN2O4S
• Molecular Weight: 729.10 g/mol
• Exact Mass: 728.50
• IUPAC Name: 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
• SMILES: C=CC.CC1(C)C(C2=CCC(CF)CC2)=CCC2(C)C1CCC1(C)C3CCC4(NCCN5CCSCC5C(=O)O)CCCC4C3CCC12.O=CO
• InChI: InChI=1S/C39H61FN2O2S.C3H6.CH2O2/c1-36(2)29(27-9-7-26(24-40)8-10-27)13-17-38(4)33(36)15-18-37(3)30-14-19-39(16-5-6-31(39)28(30)11-12-34(37)38)41-20-21-42-22-23-45-25-32(42)35(43)44;1-3-2;2-1-3/h9,13,26,28,30-34,41H,5-8,10-12,14-25H2,1-4H3,(H,43,44);3H,1H2,2H3;1H,(H,2,3)
• InChIKey: ZHWSTHGODSOVIF-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.10
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC.CC1(C)C(C2=CCC(CF)CC2)=CCC2(C)C1CCC1(C)C3CCC4(NCCN5CCSCC5C(=O)O)CCCC4C3CCC12.O=CO.

What is the InChIKey of 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?

The InChIKey is ZHWSTHGODSOVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61FN2O2S.C3H6.CH2O2/c1-36(2)29(27-9-7-26(24-40)8-10-27)13-17-38(4)33(36)15-18-37(3)30-14-19-39(16-5-6-31(39)28(30)11-12-34(37)38)41-20-21-42-22-23-45-25-32(42)35(43)44;1-3-2;2-1-3/h9,13,26,28,30-34,41H,5-8,10-12,14-25H2,1-4H3,(H,43,44);3H,1H2,2H3;1H,(H,2,3).

What are the key properties of 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?

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 has a molecular weight of 729.10 g/mol, XLogP of 9.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 144944845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).