4-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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

C44H62O5 — CID 157255174

About 4-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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 157255174) has the molecular formula C44H62O5 and a molecular weight of 670.98 g/mol. Its IUPAC name is 4-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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: 157255174
• Molecular Formula: C44H62O5
• Molecular Weight: 670.98 g/mol
• Exact Mass: 670.46
• IUPAC Name: 4-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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(C#Cc3ccccc3CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C44H62O5/c1-28(2)31-17-23-44(22-16-29-12-10-11-13-30(29)27-45)25-24-42(8)32(37(31)44)14-15-34-41(7)20-19-35(49-36(46)26-39(3,4)38(47)48)40(5,6)33(41)18-21-43(34,42)9/h10-13,31-35,37,45H,1,14-15,17-21,23-27H2,2-9H3,(H,47,48)/t31?,32?,33?,34?,35-,37?,41-,42+,43+,44+/m0/s1
• InChIKey: MPCZKLQEHFQTBY-JKRWAIIGSA-N
• XLogP: 9.60
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.98
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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 157255174) is 4-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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(C#Cc3ccccc3CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 4-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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 MPCZKLQEHFQTBY-JKRWAIIGSA-N. The full InChI is InChI=1S/C44H62O5/c1-28(2)31-17-23-44(22-16-29-12-10-11-13-30(29)27-45)25-24-42(8)32(37(31)44)14-15-34-41(7)20-19-35(49-36(46)26-39(3,4)38(47)48)40(5,6)33(41)18-21-43(34,42)9/h10-13,31-35,37,45H,1,14-15,17-21,23-27H2,2-9H3,(H,47,48)/t31?,32?,33?,34?,35-,37?,41-,42+,43+,44+/m0/s1.

What are the key properties of 4-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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 670.98 g/mol, XLogP of 9.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aS,5aR,5bR,9S,11aR)-3a-[2-[2-(hydroxymethyl)phenyl]ethynyl]-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 157255174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).