methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate

C44H64O5 — CID 118737118

About methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate

methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate (PubChem CID 118737118) has the molecular formula C44H64O5 and a molecular weight of 672.99 g/mol. Its IUPAC name is methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
• PubChem CID: 118737118
• Molecular Formula: C44H64O5
• Molecular Weight: 672.99 g/mol
• Exact Mass: 672.48
• IUPAC Name: methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
• SMILES: COC(=O)[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(=O)C(C)c1ccc(CC(C)C)cc1
• InChI: InChI=1S/C44H64O5/c1-26(2)24-30-12-14-31(15-13-30)29(5)38(46)49-35-18-20-41(7)34(44(35,10)39(47)48-11)17-21-43(9)37(41)33(45)25-32-36-28(4)27(3)16-19-40(36,6)22-23-42(32,43)8/h12-15,25-29,34-37H,16-24H2,1-11H3/t27-,28+,29?,34-,35-,36+,37-,40-,41+,42-,43-,44-/m1/s1
• InChIKey: QCXIEKYSOMTSES-ZXTFQPCNSA-N
• XLogP: 9.91
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.99
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate?

The IUPAC name of methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate (CID 118737118) is methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate.

What is the SMILES notation for methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate?

The canonical SMILES for methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate is COC(=O)[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(=O)C(C)c1ccc(CC(C)C)cc1.

What is the InChIKey of methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate?

The InChIKey is QCXIEKYSOMTSES-ZXTFQPCNSA-N. The full InChI is InChI=1S/C44H64O5/c1-26(2)24-30-12-14-31(15-13-30)29(5)38(46)49-35-18-20-41(7)34(44(35,10)39(47)48-11)17-21-43(9)37(41)33(45)25-32-36-28(4)27(3)16-19-40(36,6)22-23-42(32,43)8/h12-15,25-29,34-37H,16-24H2,1-11H3/t27-,28+,29?,34-,35-,36+,37-,40-,41+,42-,43-,44-/m1/s1.

What are the key properties of methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate?

methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate has a molecular weight of 672.99 g/mol, XLogP of 9.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate is sourced from PubChem (CID 118737118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).