11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid

C46H77NO5 — CID 71509296

About 11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid

11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid (PubChem CID 71509296) has the molecular formula C46H77NO5 and a molecular weight of 724.12 g/mol. Its IUPAC name is 11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid.

Molecular Properties

• Compound Name: 11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid
• PubChem CID: 71509296
• Molecular Formula: C46H77NO5
• Molecular Weight: 724.12 g/mol
• Exact Mass: 723.58
• IUPAC Name: 11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid
• SMILES: C=C(C)C1CC[C@]2(NCCCCCCCCCCC(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](C(=O)C(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C46H77NO5/c1-31(2)32-21-26-46(47-29-17-15-13-11-10-12-14-16-18-37(48)49)28-27-44(8)33(39(32)46)19-20-36-43(7)24-22-34(40(52)41(3,4)30-38(50)51)42(5,6)35(43)23-25-45(36,44)9/h32-36,39,47H,1,10-30H2,2-9H3,(H,48,49)(H,50,51)/t32?,33?,34-,35?,36?,39?,43+,44-,45-,46+/m1/s1
• InChIKey: AWEIGPITKBDGRB-GJPXXEKUSA-N
• XLogP: 11.27
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.12
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid?

The IUPAC name of 11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid (CID 71509296) is 11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid.

What is the SMILES notation for 11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid?

The canonical SMILES for 11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid is C=C(C)C1CC[C@]2(NCCCCCCCCCCC(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](C(=O)C(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid?

The InChIKey is AWEIGPITKBDGRB-GJPXXEKUSA-N. The full InChI is InChI=1S/C46H77NO5/c1-31(2)32-21-26-46(47-29-17-15-13-11-10-12-14-16-18-37(48)49)28-27-44(8)33(39(32)46)19-20-36-43(7)24-22-34(40(52)41(3,4)30-38(50)51)42(5,6)35(43)23-25-45(36,44)9/h32-36,39,47H,1,10-30H2,2-9H3,(H,48,49)(H,50,51)/t32?,33?,34-,35?,36?,39?,43+,44-,45-,46+/m1/s1.

What are the key properties of 11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid?

11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid has a molecular weight of 724.12 g/mol, XLogP of 11.27, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[(1R,3aS,5aR,5bR,9S,11aS)-9-(3-carboxy-2,2-dimethylpropanoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]amino]undecanoic acid is sourced from PubChem (CID 71509296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).