benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate

C37H50O4 — CID 118734589

IUPACbenzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H]6O[C@H]6C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H50O4/c1-22-15-18-37(32(39)40-21-24-11-9-8-10-12-24)20-19-34(5)25(28(37)23(22)2)13-14-27-35(34,6)17-16-26-33(3,4)30(38)29-31(41-29)36(26,27)7/h8-13,22-23,26-29,31H,14-21H2,1-7H3/t22-,23+,26+,27+,28+,29+,31+,34-,35-,36+,37+/m1/s1
InChIKeyRWDSKUISQSWYNE-RIZWQLNESA-N
MW558.80 g/mol
LogP7.94
Rot. Bonds3

About benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate

benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate (PubChem CID 118734589) has the molecular formula C37H50O4 and a molecular weight of 558.80 g/mol. Its IUPAC name is benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate
PubChem CID118734589
Molecular FormulaC37H50O4
Molecular Weight558.80 g/mol
Exact Mass558.37
IUPAC Namebenzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H]6O[C@H]6C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H50O4/c1-22-15-18-37(32(39)40-21-24-11-9-8-10-12-24)20-19-34(5)25(28(37)23(22)2)13-14-27-35(34,6)17-16-26-33(3,4)30(38)29-31(41-29)36(26,27)7/h8-13,22-23,26-29,31H,14-21H2,1-7H3/t22-,23+,26+,27+,28+,29+,31+,34-,35-,36+,37+/m1/s1
InChIKeyRWDSKUISQSWYNE-RIZWQLNESA-N
XLogP7.94
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 ≤ 57.94
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,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate?
The IUPAC name of benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate (CID 118734589) is benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate.
What is the SMILES notation for benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate?
The canonical SMILES for benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate is C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H]6O[C@H]6C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate?
The InChIKey is RWDSKUISQSWYNE-RIZWQLNESA-N. The full InChI is InChI=1S/C37H50O4/c1-22-15-18-37(32(39)40-21-24-11-9-8-10-12-24)20-19-34(5)25(28(37)23(22)2)13-14-27-35(34,6)17-16-26-33(3,4)30(38)29-31(41-29)36(26,27)7/h8-13,22-23,26-29,31H,14-21H2,1-7H3/t22-,23+,26+,27+,28+,29+,31+,34-,35-,36+,37+/m1/s1.
What are the key properties of benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate?
benzyl (1R,2S,5S,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate has a molecular weight of 558.80 g/mol, XLogP of 7.94, 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,8R,9S,10S,14S,15R,16R,18R,21R)-1,2,8,9,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylate is sourced from PubChem (CID 118734589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).