5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid

C46H74O5 — CID 143669550

About 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 143669550) has the molecular formula C46H74O5 and a molecular weight of 707.09 g/mol. Its IUPAC name is 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 143669550
• Molecular Formula: C46H74O5
• Molecular Weight: 707.09 g/mol
• Exact Mass: 706.55
• IUPAC Name: 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: C=C(C)C1CC[C@]2(CCO/C3=C/CCCCCC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C46H74O5/c1-31(2)33-19-24-46(27-28-50-32-15-13-11-10-12-14-16-32)26-25-44(8)34(40(33)46)17-18-36-43(7)22-21-37(42(5,6)35(43)20-23-45(36,44)9)51-39(49)30-41(3,4)29-38(47)48/h15,33-37,40H,1,10-14,16-30H2,2-9H3,(H,47,48)/b32-15+/t33?,34-,35?,36?,37?,40?,43+,44-,45-,46-/m1/s1
• InChIKey: LMJYUVQSKIOMMG-AJECSPPPSA-N
• XLogP: 12.09
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.09
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	1
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 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid (CID 143669550) is 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid is C=C(C)C1CC[C@]2(CCO/C3=C/CCCCCC3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is LMJYUVQSKIOMMG-AJECSPPPSA-N. The full InChI is InChI=1S/C46H74O5/c1-31(2)33-19-24-46(27-28-50-32-15-13-11-10-12-14-16-32)26-25-44(8)34(40(33)46)17-18-36-43(7)22-21-37(42(5,6)35(43)20-23-45(36,44)9)51-39(49)30-41(3,4)29-38(47)48/h15,33-37,40H,1,10-14,16-30H2,2-9H3,(H,47,48)/b32-15+/t33?,34-,35?,36?,37?,40?,43+,44-,45-,46-/m1/s1.

What are the key properties of 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 707.09 g/mol, XLogP of 12.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3aR,5aR,5bR,11aR,13aR)-3a-[2-[(1E)-cycloocten-1-yl]oxyethyl]-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]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 143669550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).