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

C40H56N2O2 — CID 56663127

IUPACbenzyl (1R,2S,5S,10S,14R,15R,23R)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate
SMILESCCn1cc2c(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/C40H56N2O2/c1-9-42-25-28-23-37(6)31(36(4,5)33(28)41-42)17-18-39(8)32(37)16-15-29-30-24-35(2,3)19-21-40(30,22-20-38(29,39)7)34(43)44-26-27-13-11-10-12-14-27/h10-15,25,30-32H,9,16-24,26H2,1-8H3/t30-,31-,32+,37-,38+,39+,40-/m0/s1
InChIKeyNBVUWAWOOHIIKF-MQUJLKKRSA-N
MW596.90 g/mol
LogP9.46
Rot. Bonds4

About benzyl (1R,2S,5S,10S,14R,15R,23R)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-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)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate (PubChem CID 56663127) has the molecular formula C40H56N2O2 and a molecular weight of 596.90 g/mol. Its IUPAC name is benzyl (1R,2S,5S,10S,14R,15R,23R)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-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)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate
PubChem CID56663127
Molecular FormulaC40H56N2O2
Molecular Weight596.90 g/mol
Exact Mass596.43
IUPAC Namebenzyl (1R,2S,5S,10S,14R,15R,23R)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate
SMILESCCn1cc2c(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/C40H56N2O2/c1-9-42-25-28-23-37(6)31(36(4,5)33(28)41-42)17-18-39(8)32(37)16-15-29-30-24-35(2,3)19-21-40(30,22-20-38(29,39)7)34(43)44-26-27-13-11-10-12-14-27/h10-15,25,30-32H,9,16-24,26H2,1-8H3/t30-,31-,32+,37-,38+,39+,40-/m0/s1
InChIKeyNBVUWAWOOHIIKF-MQUJLKKRSA-N
XLogP9.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 59.46
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)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-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)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-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)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate (CID 56663127) is benzyl (1R,2S,5S,10S,14R,15R,23R)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-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)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-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)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate is CCn1cc2c(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)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate?
The InChIKey is NBVUWAWOOHIIKF-MQUJLKKRSA-N. The full InChI is InChI=1S/C40H56N2O2/c1-9-42-25-28-23-37(6)31(36(4,5)33(28)41-42)17-18-39(8)32(37)16-15-29-30-24-35(2,3)19-21-40(30,22-20-38(29,39)7)34(43)44-26-27-13-11-10-12-14-27/h10-15,25,30-32H,9,16-24,26H2,1-8H3/t30-,31-,32+,37-,38+,39+,40-/m0/s1.
What are the key properties of benzyl (1R,2S,5S,10S,14R,15R,23R)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-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)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-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 596.90 g/mol, XLogP of 9.46, 4 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)-19-ethyl-1,2,8,8,15,22,22-heptamethyl-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 56663127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).