benzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C38H56O3 — CID 46882844

IUPACbenzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESC[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCc2ccccc2)CCC1(C)C
InChIInChI=1S/C38H56O3/c1-25-31-28-14-15-30-35(6)23-27(39)22-34(4,5)29(35)16-17-37(30,8)36(28,7)19-21-38(31,20-18-33(25,2)3)32(40)41-24-26-12-10-9-11-13-26/h9-14,25,27,29-31,39H,15-24H2,1-8H3/t25-,27+,29+,30-,31+,35+,36-,37-,38+/m1/s1
InChIKeyUNAZVGJRIFTACB-JUONXGNCSA-N
MW560.86 g/mol
LogP9.14
Rot. Bonds3

About benzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

benzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 46882844) has the molecular formula C38H56O3 and a molecular weight of 560.86 g/mol. Its IUPAC name is benzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID46882844
Molecular FormulaC38H56O3
Molecular Weight560.86 g/mol
Exact Mass560.42
IUPAC Namebenzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESC[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCc2ccccc2)CCC1(C)C
InChIInChI=1S/C38H56O3/c1-25-31-28-14-15-30-35(6)23-27(39)22-34(4,5)29(35)16-17-37(30,8)36(28,7)19-21-38(31,20-18-33(25,2)3)32(40)41-24-26-12-10-9-11-13-26/h9-14,25,27,29-31,39H,15-24H2,1-8H3/t25-,27+,29+,30-,31+,35+,36-,37-,38+/m1/s1
InChIKeyUNAZVGJRIFTACB-JUONXGNCSA-N
XLogP9.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.86
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-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 (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of benzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 46882844) is benzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for benzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for benzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCc2ccccc2)CCC1(C)C.
What is the InChIKey of benzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is UNAZVGJRIFTACB-JUONXGNCSA-N. The full InChI is InChI=1S/C38H56O3/c1-25-31-28-14-15-30-35(6)23-27(39)22-34(4,5)29(35)16-17-37(30,8)36(28,7)19-21-38(31,20-18-33(25,2)3)32(40)41-24-26-12-10-9-11-13-26/h9-14,25,27,29-31,39H,15-24H2,1-8H3/t25-,27+,29+,30-,31+,35+,36-,37-,38+/m1/s1.
What are the key properties of benzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
benzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 560.86 g/mol, XLogP of 9.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4aS,6aR,6aS,6bR,8aS,11S,12aS,14bS)-11-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 46882844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).