4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid

C44H67FN2O4S — CID 118435792

About 4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid

4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid (PubChem CID 118435792) has the molecular formula C44H67FN2O4S and a molecular weight of 739.09 g/mol. Its IUPAC name is 4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid
• PubChem CID: 118435792
• Molecular Formula: C44H67FN2O4S
• Molecular Weight: 739.09 g/mol
• Exact Mass: 738.48
• IUPAC Name: 4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCSCC3C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H67FN2O4S/c1-28(2)30-12-19-44(46-22-23-47-24-25-52-26-33(47)37(48)49)21-20-41(6)32(36(30)44)8-9-35-40(5)15-13-31(39(3,4)34(40)14-16-42(35,41)7)29-10-17-43(27-45,18-11-29)38(50)51/h10,13,30,32-36,46H,1,8-9,11-12,14-27H2,2-7H3,(H,48,49)(H,50,51)/t30-,32+,33?,34-,35+,36+,40-,41+,42+,43+,44-/m0/s1
• InChIKey: WIIYXIVXYDDCFB-YRBMOKNRSA-N
• XLogP: 9.18
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.09
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid?

The IUPAC name of 4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid (CID 118435792) is 4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid.

What is the SMILES notation for 4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid?

The canonical SMILES for 4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(NCCN3CCSCC3C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid?

The InChIKey is WIIYXIVXYDDCFB-YRBMOKNRSA-N. The full InChI is InChI=1S/C44H67FN2O4S/c1-28(2)30-12-19-44(46-22-23-47-24-25-52-26-33(47)37(48)49)21-20-41(6)32(36(30)44)8-9-35-40(5)15-13-31(39(3,4)34(40)14-16-42(35,41)7)29-10-17-43(27-45,18-11-29)38(50)51/h10,13,30,32-36,46H,1,8-9,11-12,14-27H2,2-7H3,(H,48,49)(H,50,51)/t30-,32+,33?,34-,35+,36+,40-,41+,42+,43+,44-/m0/s1.

What are the key properties of 4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid?

4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 739.09 g/mol, XLogP of 9.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[(4R)-4-carboxy-4-(fluoromethyl)cyclohexen-1-yl]-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-3a-yl]amino]ethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 118435792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).