5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C40H69NO4 — CID 126758219

About 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 126758219) has the molecular formula C40H69NO4 and a molecular weight of 628.00 g/mol. Its IUPAC name is 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 126758219
• Molecular Formula: C40H69NO4
• Molecular Weight: 628.00 g/mol
• Exact Mass: 627.52
• IUPAC Name: 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: CCN(CC)CCC[C@]12CCC[C@@H]1[C@H]1CCC3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C40H69NO4/c1-10-41(11-2)25-13-20-40-19-12-14-29(40)28-15-16-31-37(7)21-18-32(45-34(44)27-35(3,4)26-33(42)43)36(5,6)30(37)17-22-39(31,9)38(28,8)23-24-40/h28-32H,10-27H2,1-9H3,(H,42,43)/t28-,29-,30?,31?,32+,37+,38-,39-,40+/m1/s1
• InChIKey: HAJIEMSGQPQBSU-MKHFVZJPSA-N
• XLogP: 9.77
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.00
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 126758219) is 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is CCN(CC)CCC[C@]12CCC[C@@H]1[C@H]1CCC3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is HAJIEMSGQPQBSU-MKHFVZJPSA-N. The full InChI is InChI=1S/C40H69NO4/c1-10-41(11-2)25-13-20-40-19-12-14-29(40)28-15-16-31-37(7)21-18-32(45-34(44)27-35(3,4)26-33(42)43)36(5,6)30(37)17-22-39(31,9)38(28,8)23-24-40/h28-32H,10-27H2,1-9H3,(H,42,43)/t28-,29-,30?,31?,32+,37+,38-,39-,40+/m1/s1.

What are the key properties of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 628.00 g/mol, XLogP of 9.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[3-(diethylamino)propyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 126758219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).