5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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

C39H65NO6 — CID 126756885

About 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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 126756885) has the molecular formula C39H65NO6 and a molecular weight of 643.95 g/mol. Its IUPAC name is 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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: 126756885
• Molecular Formula: C39H65NO6
• Molecular Weight: 643.95 g/mol
• Exact Mass: 643.48
• IUPAC Name: 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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: CC(C)(O)CNC(=O)C[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/C39H65NO6/c1-33(2,22-31(42)43)23-32(44)46-29-15-17-36(7)27(35(29,5)6)14-18-38(9)28(36)13-12-25-26-11-10-16-39(26,20-19-37(25,38)8)21-30(41)40-24-34(3,4)45/h25-29,45H,10-24H2,1-9H3,(H,40,41)(H,42,43)/t25-,26-,27?,28?,29+,36+,37-,38-,39-/m1/s1
• InChIKey: HQBRBPWESQSWKV-CCMOCQTJSA-N
• XLogP: 7.92
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.95
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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 126756885) is 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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 CC(C)(O)CNC(=O)C[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-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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 HQBRBPWESQSWKV-CCMOCQTJSA-N. The full InChI is InChI=1S/C39H65NO6/c1-33(2,22-31(42)43)23-32(44)46-29-15-17-36(7)27(35(29,5)6)14-18-38(9)28(36)13-12-25-26-11-10-16-39(26,20-19-37(25,38)8)21-30(41)40-24-34(3,4)45/h25-29,45H,10-24H2,1-9H3,(H,40,41)(H,42,43)/t25-,26-,27?,28?,29+,36+,37-,38-,39-/m1/s1.

What are the key properties of 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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 643.95 g/mol, XLogP of 7.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3aR,5aR,5bR,9S,11aR,13aR,13bR)-3a-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]-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 126756885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).