benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate

C39H54N2O2 — CID 56669990

IUPACbenzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate
SMILESCn1cc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@]43C)[C@@]1(C)C2
InChIInChI=1S/C39H54N2O2/c1-34(2)18-20-39(33(42)43-25-26-12-10-9-11-13-26)21-19-37(6)28(29(39)23-34)14-15-31-36(5)22-27-24-41(8)40-32(27)35(3,4)30(36)16-17-38(31,37)7/h9-14,24,29-31H,15-23,25H2,1-8H3/t29-,30-,31+,36-,37+,38+,39-/m0/s1
InChIKeyTXYCOUAVBOHMMF-FJUSXIJUSA-N
MW582.87 g/mol
LogP8.98
Rot. Bonds3

About benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate

benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate (PubChem CID 56669990) has the molecular formula C39H54N2O2 and a molecular weight of 582.87 g/mol. Its IUPAC name is benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate
PubChem CID56669990
Molecular FormulaC39H54N2O2
Molecular Weight582.87 g/mol
Exact Mass582.42
IUPAC Namebenzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate
SMILESCn1cc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@]43C)[C@@]1(C)C2
InChIInChI=1S/C39H54N2O2/c1-34(2)18-20-39(33(42)43-25-26-12-10-9-11-13-26)21-19-37(6)28(29(39)23-34)14-15-31-36(5)22-27-24-41(8)40-32(27)35(3,4)30(36)16-17-38(31,37)7/h9-14,24,29-31H,15-23,25H2,1-8H3/t29-,30-,31+,36-,37+,38+,39-/m0/s1
InChIKeyTXYCOUAVBOHMMF-FJUSXIJUSA-N
XLogP8.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.87
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate?
The IUPAC name of benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate (CID 56669990) is benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate.
What is the SMILES notation for benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate?
The canonical SMILES for benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate is Cn1cc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@]43C)[C@@]1(C)C2.
What is the InChIKey of benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate?
The InChIKey is TXYCOUAVBOHMMF-FJUSXIJUSA-N. The full InChI is InChI=1S/C39H54N2O2/c1-34(2)18-20-39(33(42)43-25-26-12-10-9-11-13-26)21-19-37(6)28(29(39)23-34)14-15-31-36(5)22-27-24-41(8)40-32(27)35(3,4)30(36)16-17-38(31,37)7/h9-14,24,29-31H,15-23,25H2,1-8H3/t29-,30-,31+,36-,37+,38+,39-/m0/s1.
What are the key properties of benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate?
benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate has a molecular weight of 582.87 g/mol, XLogP of 8.98, 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,10S,14R,15R,23R)-1,2,8,8,15,19,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate is sourced from PubChem (CID 56669990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).