4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C38H63NO4 — CID 126757986

About 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 126757986) has the molecular formula C38H63NO4 and a molecular weight of 597.93 g/mol. Its IUPAC name is 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 126757986
• Molecular Formula: C38H63NO4
• Molecular Weight: 597.93 g/mol
• Exact Mass: 597.48
• IUPAC Name: 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(CCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C38H63NO4/c1-24(2)25-13-19-38(16-10-22-39)21-20-36(8)26(31(25)38)11-12-28-35(7)17-15-29(43-30(40)23-33(3,4)32(41)42)34(5,6)27(35)14-18-37(28,36)9/h25-29,31H,1,10-23,39H2,2-9H3,(H,41,42)/t25-,26+,27-,28+,29-,31+,35-,36+,37+,38+/m0/s1
• InChIKey: WLTKMFAIPWHHNA-STEDZTSNSA-N
• XLogP: 8.80
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.93
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 126757986) is 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is C=C(C)[C@@H]1CC[C@]2(CCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is WLTKMFAIPWHHNA-STEDZTSNSA-N. The full InChI is InChI=1S/C38H63NO4/c1-24(2)25-13-19-38(16-10-22-39)21-20-36(8)26(31(25)38)11-12-28-35(7)17-15-29(43-30(40)23-33(3,4)32(41)42)34(5,6)27(35)14-18-37(28,36)9/h25-29,31H,1,10-23,39H2,2-9H3,(H,41,42)/t25-,26+,27-,28+,29-,31+,35-,36+,37+,38+/m0/s1.

What are the key properties of 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 597.93 g/mol, XLogP of 8.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(3-aminopropyl)-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]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 126757986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).