5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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

C41H69NO4 — CID 126757878

About 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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 126757878) has the molecular formula C41H69NO4 and a molecular weight of 640.01 g/mol. Its IUPAC name is 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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: 126757878
• Molecular Formula: C41H69NO4
• Molecular Weight: 640.01 g/mol
• Exact Mass: 639.52
• IUPAC Name: 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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[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)CC1CC1
• InChI: InChI=1S/C41H69NO4/c1-9-42(27-28-12-13-28)24-23-41-18-10-11-30(41)29-14-15-32-38(6)19-17-33(46-35(45)26-36(2,3)25-34(43)44)37(4,5)31(38)16-20-40(32,8)39(29,7)21-22-41/h28-33H,9-27H2,1-8H3,(H,43,44)/t29-,30-,31?,32?,33+,38+,39-,40-,41-/m1/s1
• InChIKey: UJQSZRQASBOXOX-UXKJWGQISA-N
• XLogP: 9.77
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.01
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-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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 126757878) is 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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[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)CC1CC1.

What is the InChIKey of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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 UJQSZRQASBOXOX-UXKJWGQISA-N. The full InChI is InChI=1S/C41H69NO4/c1-9-42(27-28-12-13-28)24-23-41-18-10-11-30(41)29-14-15-32-38(6)19-17-33(46-35(45)26-36(2,3)25-34(43)44)37(4,5)31(38)16-20-40(32,8)39(29,7)21-22-41/h28-33H,9-27H2,1-8H3,(H,43,44)/t29-,30-,31?,32?,33+,38+,39-,40-,41-/m1/s1.

What are the key properties of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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 640.01 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-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-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 126757878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).