1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid

C36H60N2O3S — CID 130413841

About 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid

1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid (PubChem CID 130413841) has the molecular formula C36H60N2O3S and a molecular weight of 600.95 g/mol. Its IUPAC name is 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid.

Molecular Properties

• Compound Name: 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid
• PubChem CID: 130413841
• Molecular Formula: C36H60N2O3S
• Molecular Weight: 600.95 g/mol
• Exact Mass: 600.43
• IUPAC Name: 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid
• 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(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C36H60N2O3S/c1-24(2)26-10-17-36(37-20-23-38-21-13-25(14-22-38)42(40)41)19-18-34(6)27(31(26)36)8-9-29-33(5)15-12-30(39)32(3,4)28(33)11-16-35(29,34)7/h12,25-29,31,37,39H,1,8-11,13-23H2,2-7H3,(H,40,41)/t26-,27+,28-,29+,31+,33-,34+,35+,36-/m0/s1
• InChIKey: BEAZFVAQMVDAIU-AYSIUQQRSA-N
• XLogP: 7.72
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.95
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid?

The IUPAC name of 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid (CID 130413841) is 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid.

What is the SMILES notation for 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid?

The canonical SMILES for 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid 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(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid?

The InChIKey is BEAZFVAQMVDAIU-AYSIUQQRSA-N. The full InChI is InChI=1S/C36H60N2O3S/c1-24(2)26-10-17-36(37-20-23-38-21-13-25(14-22-38)42(40)41)19-18-34(6)27(31(26)36)8-9-29-33(5)15-12-30(39)32(3,4)28(33)11-16-35(29,34)7/h12,25-29,31,37,39H,1,8-11,13-23H2,2-7H3,(H,40,41)/t26-,27+,28-,29+,31+,33-,34+,35+,36-/m0/s1.

What are the key properties of 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid?

1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid has a molecular weight of 600.95 g/mol, XLogP of 7.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-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-sulfinic acid is sourced from PubChem (CID 130413841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).