benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate

C37H50O4 — CID 155565933

IUPACbenzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate
SMILESCC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H50O4/c1-32(2)26-15-16-36(6)27(37(26,7)30-28(41-30)29(32)38)14-13-24-25-21-34(4,18-17-33(25,3)19-20-35(24,36)5)31(39)40-22-23-11-9-8-10-12-23/h8-13,25-28,30H,14-22H2,1-7H3/t25-,26-,27-,28-,30-,33+,34-,35+,36+,37-/m0/s1
InChIKeyWPNMFCJJRIIKTJ-YFCIYTGFSA-N
MW558.80 g/mol
LogP8.09
Rot. Bonds3

About benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate

benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate (PubChem CID 155565933) has the molecular formula C37H50O4 and a molecular weight of 558.80 g/mol. Its IUPAC name is benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate
PubChem CID155565933
Molecular FormulaC37H50O4
Molecular Weight558.80 g/mol
Exact Mass558.37
IUPAC Namebenzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate
SMILESCC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H50O4/c1-32(2)26-15-16-36(6)27(37(26,7)30-28(41-30)29(32)38)14-13-24-25-21-34(4,18-17-33(25,3)19-20-35(24,36)5)31(39)40-22-23-11-9-8-10-12-23/h8-13,25-28,30H,14-22H2,1-7H3/t25-,26-,27-,28-,30-,33+,34-,35+,36+,37-/m0/s1
InChIKeyWPNMFCJJRIIKTJ-YFCIYTGFSA-N
XLogP8.09
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate?
The IUPAC name of benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate (CID 155565933) is benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate.
What is the SMILES notation for benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate?
The canonical SMILES for benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate is CC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate?
The InChIKey is WPNMFCJJRIIKTJ-YFCIYTGFSA-N. The full InChI is InChI=1S/C37H50O4/c1-32(2)26-15-16-36(6)27(37(26,7)30-28(41-30)29(32)38)14-13-24-25-21-34(4,18-17-33(25,3)19-20-35(24,36)5)31(39)40-22-23-11-9-8-10-12-23/h8-13,25-28,30H,14-22H2,1-7H3/t25-,26-,27-,28-,30-,33+,34-,35+,36+,37-/m0/s1.
What are the key properties of benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate?
benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate has a molecular weight of 558.80 g/mol, XLogP of 8.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5S,8S,10R,14S,15R,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate is sourced from PubChem (CID 155565933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).