benzyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-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

C37H54O3 — CID 46882849

IUPACbenzyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-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
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H54O3/c1-32(2)17-19-37(31(39)40-24-25-11-9-8-10-12-25)20-18-35(6)27(28(37)23-32)13-14-30-34(5)22-26(38)21-33(3,4)29(34)15-16-36(30,35)7/h8-13,26,28-30,38H,14-24H2,1-7H3/t26-,28+,29+,30-,34+,35-,36-,37+/m1/s1
InChIKeyIICOLEXMVTUZHT-UQHUKLANSA-N
MW546.84 g/mol
LogP8.89
Rot. Bonds3

About benzyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-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,8aS,11R,12aS,14bS)-11-hydroxy-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 46882849) has the molecular formula C37H54O3 and a molecular weight of 546.84 g/mol. Its IUPAC name is benzyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-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,8aS,11R,12aS,14bS)-11-hydroxy-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 CID46882849
Molecular FormulaC37H54O3
Molecular Weight546.84 g/mol
Exact Mass546.41
IUPAC Namebenzyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-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
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H54O3/c1-32(2)17-19-37(31(39)40-24-25-11-9-8-10-12-25)20-18-35(6)27(28(37)23-32)13-14-30-34(5)22-26(38)21-33(3,4)29(34)15-16-36(30,35)7/h8-13,26,28-30,38H,14-24H2,1-7H3/t26-,28+,29+,30-,34+,35-,36-,37+/m1/s1
InChIKeyIICOLEXMVTUZHT-UQHUKLANSA-N
XLogP8.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-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,8aS,11R,12aS,14bS)-11-hydroxy-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,8aS,11R,12aS,14bS)-11-hydroxy-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 46882849) is benzyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-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,8aS,11R,12aS,14bS)-11-hydroxy-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,8aS,11R,12aS,14bS)-11-hydroxy-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 CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of benzyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-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 IICOLEXMVTUZHT-UQHUKLANSA-N. The full InChI is InChI=1S/C37H54O3/c1-32(2)17-19-37(31(39)40-24-25-11-9-8-10-12-25)20-18-35(6)27(28(37)23-32)13-14-30-34(5)22-26(38)21-33(3,4)29(34)15-16-36(30,35)7/h8-13,26,28-30,38H,14-24H2,1-7H3/t26-,28+,29+,30-,34+,35-,36-,37+/m1/s1.
What are the key properties of benzyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-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,8aS,11R,12aS,14bS)-11-hydroxy-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 546.84 g/mol, XLogP of 8.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,6aR,6aS,6bR,8aS,11R,12aS,14bS)-11-hydroxy-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 46882849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).