11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid

C45H75NO5 — CID 67781763

About 11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid

11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid (PubChem CID 67781763) has the molecular formula C45H75NO5 and a molecular weight of 710.10 g/mol. Its IUPAC name is 11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid.

Molecular Properties

• Compound Name: 11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid
• PubChem CID: 67781763
• Molecular Formula: C45H75NO5
• Molecular Weight: 710.10 g/mol
• Exact Mass: 709.56
• IUPAC Name: 11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCC(C)(C)C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C45H75NO5/c1-30(2)32-20-26-45(38(48)46-29-17-15-13-11-12-14-16-23-40(4,5)39(49)50)28-27-43(9)33(37(32)45)18-19-35-42(8)24-22-36(51-31(3)47)41(6,7)34(42)21-25-44(35,43)10/h32-37H,1,11-29H2,2-10H3,(H,46,48)(H,49,50)/t32-,33+,34-,35?,36-,37+,42-,43+,44+,45-/m0/s1
• InChIKey: NCHIJAAGZKOFMB-YDQRWTKUSA-N
• XLogP: 10.92
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.10
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	2
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,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid?

The IUPAC name of 11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid (CID 67781763) is 11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid.

What is the SMILES notation for 11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid?

The canonical SMILES for 11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCC(C)(C)C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid?

The InChIKey is NCHIJAAGZKOFMB-YDQRWTKUSA-N. The full InChI is InChI=1S/C45H75NO5/c1-30(2)32-20-26-45(38(48)46-29-17-15-13-11-12-14-16-23-40(4,5)39(49)50)28-27-43(9)33(37(32)45)18-19-35-42(8)24-22-36(51-31(3)47)41(6,7)34(42)21-25-44(35,43)10/h32-37H,1,11-29H2,2-10H3,(H,46,48)(H,49,50)/t32-,33+,34-,35?,36-,37+,42-,43+,44+,45-/m0/s1.

What are the key properties of 11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid?

11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid has a molecular weight of 710.10 g/mol, XLogP of 10.92, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-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]chrysene-3a-carbonyl]amino]-2,2-dimethylundecanoic acid is sourced from PubChem (CID 67781763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).