benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C44H66O7 — CID 127048448

IUPACbenzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOCCOCCOCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C44H66O7/c1-39(2)20-22-44(38(46)50-29-31-12-10-9-11-13-31)23-21-42(6)32(33(44)28-39)14-15-35-41(5)18-17-36(40(3,4)34(41)16-19-43(35,42)7)51-37(45)30-49-27-26-48-25-24-47-8/h9-14,33-36H,15-30H2,1-8H3/t33-,34-,35+,36-,41-,42+,43+,44-/m0/s1
InChIKeyISAUNKFYLSPXBT-HXYXQYRMSA-N
MW707.00 g/mol
LogP9.12
Rot. Bonds12

About benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 127048448) has the molecular formula C44H66O7 and a molecular weight of 707.00 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID127048448
Molecular FormulaC44H66O7
Molecular Weight707.00 g/mol
Exact Mass706.48
IUPAC Namebenzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOCCOCCOCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C44H66O7/c1-39(2)20-22-44(38(46)50-29-31-12-10-9-11-13-31)23-21-42(6)32(33(44)28-39)14-15-35-41(5)18-17-36(40(3,4)34(41)16-19-43(35,42)7)51-37(45)30-49-27-26-48-25-24-47-8/h9-14,33-36H,15-30H2,1-8H3/t33-,34-,35+,36-,41-,42+,43+,44-/m0/s1
InChIKeyISAUNKFYLSPXBT-HXYXQYRMSA-N
XLogP9.12
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.00
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 127048448) is benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is COCCOCCOCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is ISAUNKFYLSPXBT-HXYXQYRMSA-N. The full InChI is InChI=1S/C44H66O7/c1-39(2)20-22-44(38(46)50-29-31-12-10-9-11-13-31)23-21-42(6)32(33(44)28-39)14-15-35-41(5)18-17-36(40(3,4)34(41)16-19-43(35,42)7)51-37(45)30-49-27-26-48-25-24-47-8/h9-14,33-36H,15-30H2,1-8H3/t33-,34-,35+,36-,41-,42+,43+,44-/m0/s1.
What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 707.00 g/mol, XLogP of 9.12, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 127048448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).