4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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

C43H68O9 — CID 126757838

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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 126757838) has the molecular formula C43H68O9 and a molecular weight of 729.01 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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: 126757838
• Molecular Formula: C43H68O9
• Molecular Weight: 729.01 g/mol
• Exact Mass: 728.49
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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)C1CC[C@]2(CCC(=O)OC(C)OC(=O)OCC)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/C43H68O9/c1-12-49-37(48)51-27(4)50-33(44)18-22-43-21-15-28(26(2)3)35(43)29-13-14-31-40(9)19-17-32(52-34(45)25-38(5,6)36(46)47)39(7,8)30(40)16-20-42(31,11)41(29,10)23-24-43/h27-32,35H,2,12-25H2,1,3-11H3,(H,46,47)/t27?,28?,29-,30+,31-,32+,35-,40+,41-,42-,43+/m1/s1
• InChIKey: FWMOZAPHQFMWKS-MDMXDVJISA-N
• XLogP: 9.90
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.01
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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 126757838) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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)C1CC[C@]2(CCC(=O)OC(C)OC(=O)OCC)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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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 FWMOZAPHQFMWKS-MDMXDVJISA-N. The full InChI is InChI=1S/C43H68O9/c1-12-49-37(48)51-27(4)50-33(44)18-22-43-21-15-28(26(2)3)35(43)29-13-14-31-40(9)19-17-32(52-34(45)25-38(5,6)36(46)47)39(7,8)30(40)16-20-42(31,11)41(29,10)23-24-43/h27-32,35H,2,12-25H2,1,3-11H3,(H,46,47)/t27?,28?,29-,30+,31-,32+,35-,40+,41-,42-,43+/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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 729.01 g/mol, XLogP of 9.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[3-(1-ethoxycarbonyloxyethoxy)-3-oxopropyl]-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 126757838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).