4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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

C57H87N3O9 — CID 71584042

About 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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 71584042) has the molecular formula C57H87N3O9 and a molecular weight of 958.33 g/mol. Its IUPAC name is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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: 71584042
• Molecular Formula: C57H87N3O9
• Molecular Weight: 958.33 g/mol
• Exact Mass: 957.64
• IUPAC Name: 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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(C(=O)NCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OCc3ccccc3)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/C57H87N3O9/c1-37(2)39-26-31-57(50(65)59-34-18-13-11-10-12-17-21-46(62)60-41(23-25-45(58)61)49(64)68-36-38-19-15-14-16-20-38)33-32-55(8)40(48(39)57)22-24-43-54(7)29-28-44(69-47(63)35-52(3,4)51(66)67)53(5,6)42(54)27-30-56(43,55)9/h14-16,19-20,39-44,48H,1,10-13,17-18,21-36H2,2-9H3,(H2,58,61)(H,59,65)(H,60,62)(H,66,67)/t39-,40+,41-,42-,43+,44-,48+,54-,55+,56+,57-/m0/s1
• InChIKey: PTQPEFVXLVZWBX-KRWCBLQTSA-N
• XLogP: 10.40
• TPSA: 191.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.33
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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 71584042) is 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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(C(=O)NCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OCc3ccccc3)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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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 PTQPEFVXLVZWBX-KRWCBLQTSA-N. The full InChI is InChI=1S/C57H87N3O9/c1-37(2)39-26-31-57(50(65)59-34-18-13-11-10-12-17-21-46(62)60-41(23-25-45(58)61)49(64)68-36-38-19-15-14-16-20-38)33-32-55(8)40(48(39)57)22-24-43-54(7)29-28-44(69-47(63)35-52(3,4)51(66)67)53(5,6)42(54)27-30-56(43,55)9/h14-16,19-20,39-44,48H,1,10-13,17-18,21-36H2,2-9H3,(H2,58,61)(H,59,65)(H,60,62)(H,66,67)/t39-,40+,41-,42-,43+,44-,48+,54-,55+,56+,57-/m0/s1.

What are the key properties of 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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 958.33 g/mol, XLogP of 10.40, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[9-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-9-oxononyl]carbamoyl]-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 71584042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).