4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C40H64N4O3 — CID 138627984

About 4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 138627984) has the molecular formula C40H64N4O3 and a molecular weight of 648.98 g/mol. Its IUPAC name is 4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 138627984
• Molecular Formula: C40H64N4O3
• Molecular Weight: 648.98 g/mol
• Exact Mass: 648.50
• IUPAC Name: 4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: CC(C)[C@@H]1CC[C@]2(NC(=O)NCCN(C)C)CC[C@]3(N)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C40H64N4O3/c1-25(2)28-15-20-39(43-35(47)42-23-24-44(7)8)21-22-40(41)30(33(28)39)13-14-32-37(5)18-16-29(26-9-11-27(12-10-26)34(45)46)36(3,4)31(37)17-19-38(32,40)6/h9-12,25,28-33H,13-24,41H2,1-8H3,(H,45,46)(H2,42,43,47)/t28-,29-,30+,31-,32+,33+,37-,38+,39-,40-/m0/s1
• InChIKey: UNRGIFYLFQUPAR-SJRSQAQFSA-N
• XLogP: 7.51
• TPSA: 107.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.98
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 138627984) is 4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CC(C)[C@@H]1CC[C@]2(NC(=O)NCCN(C)C)CC[C@]3(N)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is UNRGIFYLFQUPAR-SJRSQAQFSA-N. The full InChI is InChI=1S/C40H64N4O3/c1-25(2)28-15-20-39(43-35(47)42-23-24-44(7)8)21-22-40(41)30(33(28)39)13-14-32-37(5)18-16-29(26-9-11-27(12-10-26)34(45)46)36(3,4)31(37)17-19-38(32,40)6/h9-12,25,28-33H,13-24,41H2,1-8H3,(H,45,46)(H2,42,43,47)/t28-,29-,30+,31-,32+,33+,37-,38+,39-,40-/m0/s1.

What are the key properties of 4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 648.98 g/mol, XLogP of 7.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 138627984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).