1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate

C44H68FN2O4S- — CID 155318420

About 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate

1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate (PubChem CID 155318420) has the molecular formula C44H68FN2O4S- and a molecular weight of 740.10 g/mol. Its IUPAC name is 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate.

Molecular Properties

• Compound Name: 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate
• PubChem CID: 155318420
• Molecular Formula: C44H68FN2O4S-
• Molecular Weight: 740.10 g/mol
• Exact Mass: 739.49
• IUPAC Name: 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3CCC(S(=O)[O-])CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H69FN2O4S/c1-29(2)32-12-21-44(46-24-27-47-25-15-31(16-26-47)52(50)51)23-22-41(6)34(37(32)44)8-9-36-40(5)17-13-33(39(3,4)35(40)14-18-42(36,41)7)30-10-19-43(28-45,20-11-30)38(48)49/h10,13,31-32,34-37,46H,1,8-9,11-12,14-28H2,2-7H3,(H,48,49)(H,50,51)/p-1/t32-,34+,35-,36+,37+,40-,41+,42+,43?,44-/m0/s1
• InChIKey: DHIIOYMWXJIQNM-HSUKUDNASA-M
• XLogP: 9.02
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.10
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate?

The IUPAC name of 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate (CID 155318420) is 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate.

What is the SMILES notation for 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate?

The canonical SMILES for 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate is C=C(C)[C@@H]1CC[C@]2(NCCN3CCC(S(=O)[O-])CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate?

The InChIKey is DHIIOYMWXJIQNM-HSUKUDNASA-M. The full InChI is InChI=1S/C44H69FN2O4S/c1-29(2)32-12-21-44(46-24-27-47-25-15-31(16-26-47)52(50)51)23-22-41(6)34(37(32)44)8-9-36-40(5)17-13-33(39(3,4)35(40)14-18-42(36,41)7)30-10-19-43(28-45,20-11-30)38(48)49/h10,13,31-32,34-37,46H,1,8-9,11-12,14-28H2,2-7H3,(H,48,49)(H,50,51)/p-1/t32-,34+,35-,36+,37+,40-,41+,42+,43?,44-/m0/s1.

What are the key properties of 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate?

1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate has a molecular weight of 740.10 g/mol, XLogP of 9.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[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]piperidine-4-sulfinate is sourced from PubChem (CID 155318420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).