benzyl (1R,2S,5S,8S,10R,14S,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate

C37H48O5 — CID 155561592

IUPACbenzyl (1R,2S,5S,8S,10R,14S,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-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]3C(=O)C=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/C37H48O5/c1-32(2)26-13-14-36(6)28(37(26,7)30-27(42-30)29(32)39)25(38)19-23-24-20-34(4,16-15-33(24,3)17-18-35(23,36)5)31(40)41-21-22-11-9-8-10-12-22/h8-12,19,24,26-28,30H,13-18,20-21H2,1-7H3/t24-,26-,27-,28-,30-,33+,34-,35+,36+,37-/m0/s1
InChIKeyAUCRZUGVXXMYMU-ZXAZCWFXSA-N
MW572.79 g/mol
LogP7.27
Rot. Bonds3

About benzyl (1R,2S,5S,8S,10R,14S,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-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,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate (PubChem CID 155561592) has the molecular formula C37H48O5 and a molecular weight of 572.79 g/mol. Its IUPAC name is benzyl (1R,2S,5S,8S,10R,14S,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-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,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate
PubChem CID155561592
Molecular FormulaC37H48O5
Molecular Weight572.79 g/mol
Exact Mass572.35
IUPAC Namebenzyl (1R,2S,5S,8S,10R,14S,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-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]3C(=O)C=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/C37H48O5/c1-32(2)26-13-14-36(6)28(37(26,7)30-27(42-30)29(32)39)25(38)19-23-24-20-34(4,16-15-33(24,3)17-18-35(23,36)5)31(40)41-21-22-11-9-8-10-12-22/h8-12,19,24,26-28,30H,13-18,20-21H2,1-7H3/t24-,26-,27-,28-,30-,33+,34-,35+,36+,37-/m0/s1
InChIKeyAUCRZUGVXXMYMU-ZXAZCWFXSA-N
XLogP7.27
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (1R,2S,5S,8S,10R,14S,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-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,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-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,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate (CID 155561592) is benzyl (1R,2S,5S,8S,10R,14S,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-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,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-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,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-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]3C(=O)C=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,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate?
The InChIKey is AUCRZUGVXXMYMU-ZXAZCWFXSA-N. The full InChI is InChI=1S/C37H48O5/c1-32(2)26-13-14-36(6)28(37(26,7)30-27(42-30)29(32)39)25(38)19-23-24-20-34(4,16-15-33(24,3)17-18-35(23,36)5)31(40)41-21-22-11-9-8-10-12-22/h8-12,19,24,26-28,30H,13-18,20-21H2,1-7H3/t24-,26-,27-,28-,30-,33+,34-,35+,36+,37-/m0/s1.
What are the key properties of benzyl (1R,2S,5S,8S,10R,14S,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-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,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate has a molecular weight of 572.79 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5S,8S,10R,14S,15S,16R,18R,21R)-1,2,5,8,15,20,20-heptamethyl-13,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-8-carboxylate is sourced from PubChem (CID 155561592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).