benzyl (1R,2S,5S,10S,14R,15R,23R)-19-(2-ethoxy-2-oxoethyl)-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

C42H58N2O4 — CID 56669991

IUPACbenzyl (1R,2S,5S,10S,14R,15R,23R)-19-(2-ethoxy-2-oxoethyl)-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
SMILESCCOC(=O)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
InChIInChI=1S/C42H58N2O4/c1-9-47-34(45)26-44-25-29-23-39(6)32(38(4,5)35(29)43-44)17-18-41(8)33(39)16-15-30-31-24-37(2,3)19-21-42(31,22-20-40(30,41)7)36(46)48-27-28-13-11-10-12-14-28/h10-15,25,31-33H,9,16-24,26-27H2,1-8H3/t31-,32-,33+,39-,40+,41+,42-/m0/s1
InChIKeyDJFXZDCBFIDJDV-LHGBHLFJSA-N
MW654.94 g/mol
LogP9.01
Rot. Bonds6

About benzyl (1R,2S,5S,10S,14R,15R,23R)-19-(2-ethoxy-2-oxoethyl)-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-(2-ethoxy-2-oxoethyl)-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 56669991) has the molecular formula C42H58N2O4 and a molecular weight of 654.94 g/mol. Its IUPAC name is benzyl (1R,2S,5S,10S,14R,15R,23R)-19-(2-ethoxy-2-oxoethyl)-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-(2-ethoxy-2-oxoethyl)-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 CID56669991
Molecular FormulaC42H58N2O4
Molecular Weight654.94 g/mol
Exact Mass654.44
IUPAC Namebenzyl (1R,2S,5S,10S,14R,15R,23R)-19-(2-ethoxy-2-oxoethyl)-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
SMILESCCOC(=O)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
InChIInChI=1S/C42H58N2O4/c1-9-47-34(45)26-44-25-29-23-39(6)32(38(4,5)35(29)43-44)17-18-41(8)33(39)16-15-30-31-24-37(2,3)19-21-42(31,22-20-40(30,41)7)36(46)48-27-28-13-11-10-12-14-28/h10-15,25,31-33H,9,16-24,26-27H2,1-8H3/t31-,32-,33+,39-,40+,41+,42-/m0/s1
InChIKeyDJFXZDCBFIDJDV-LHGBHLFJSA-N
XLogP9.01
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.94
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (1R,2S,5S,10S,14R,15R,23R)-19-(2-ethoxy-2-oxoethyl)-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-(2-ethoxy-2-oxoethyl)-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-(2-ethoxy-2-oxoethyl)-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 56669991) is benzyl (1R,2S,5S,10S,14R,15R,23R)-19-(2-ethoxy-2-oxoethyl)-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-(2-ethoxy-2-oxoethyl)-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-(2-ethoxy-2-oxoethyl)-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 CCOC(=O)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)-19-(2-ethoxy-2-oxoethyl)-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 DJFXZDCBFIDJDV-LHGBHLFJSA-N. The full InChI is InChI=1S/C42H58N2O4/c1-9-47-34(45)26-44-25-29-23-39(6)32(38(4,5)35(29)43-44)17-18-41(8)33(39)16-15-30-31-24-37(2,3)19-21-42(31,22-20-40(30,41)7)36(46)48-27-28-13-11-10-12-14-28/h10-15,25,31-33H,9,16-24,26-27H2,1-8H3/t31-,32-,33+,39-,40+,41+,42-/m0/s1.
What are the key properties of benzyl (1R,2S,5S,10S,14R,15R,23R)-19-(2-ethoxy-2-oxoethyl)-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-(2-ethoxy-2-oxoethyl)-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 654.94 g/mol, XLogP of 9.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5S,10S,14R,15R,23R)-19-(2-ethoxy-2-oxoethyl)-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 56669991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).