benzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate

C45H58N2O3 — CID 56663126

IUPACbenzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate
SMILESCOc1ccc(-n2ncc3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OCc6ccccc6)CC[C@]54C)[C@@]2(C)C3)cc1
InChIInChI=1S/C45H58N2O3/c1-40(2)22-24-45(39(48)50-29-30-12-10-9-11-13-30)25-23-43(6)34(35(45)27-40)18-19-37-42(5)26-31-28-46-47(32-14-16-33(49-8)17-15-32)38(31)41(3,4)36(42)20-21-44(37,43)7/h9-18,28,35-37H,19-27,29H2,1-8H3/t35-,36-,37+,42-,43+,44+,45-/m0/s1
InChIKeyUSTSNLZEJSRDJD-CFSNLWMVSA-N
MW674.97 g/mol
LogP10.44
Rot. Bonds5

About benzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate

benzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate (PubChem CID 56663126) has the molecular formula C45H58N2O3 and a molecular weight of 674.97 g/mol. Its IUPAC name is benzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate
PubChem CID56663126
Molecular FormulaC45H58N2O3
Molecular Weight674.97 g/mol
Exact Mass674.44
IUPAC Namebenzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate
SMILESCOc1ccc(-n2ncc3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OCc6ccccc6)CC[C@]54C)[C@@]2(C)C3)cc1
InChIInChI=1S/C45H58N2O3/c1-40(2)22-24-45(39(48)50-29-30-12-10-9-11-13-30)25-23-43(6)34(35(45)27-40)18-19-37-42(5)26-31-28-46-47(32-14-16-33(49-8)17-15-32)38(31)41(3,4)36(42)20-21-44(37,43)7/h9-18,28,35-37H,19-27,29H2,1-8H3/t35-,36-,37+,42-,43+,44+,45-/m0/s1
InChIKeyUSTSNLZEJSRDJD-CFSNLWMVSA-N
XLogP10.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.97
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-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)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate?
The IUPAC name of benzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate (CID 56663126) is benzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate.
What is the SMILES notation for benzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate?
The canonical SMILES for benzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate is COc1ccc(-n2ncc3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OCc6ccccc6)CC[C@]54C)[C@@]2(C)C3)cc1.
What is the InChIKey of benzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate?
The InChIKey is USTSNLZEJSRDJD-CFSNLWMVSA-N. The full InChI is InChI=1S/C45H58N2O3/c1-40(2)22-24-45(39(48)50-29-30-12-10-9-11-13-30)25-23-43(6)34(35(45)27-40)18-19-37-42(5)26-31-28-46-47(32-14-16-33(49-8)17-15-32)38(31)41(3,4)36(42)20-21-44(37,43)7/h9-18,28,35-37H,19-27,29H2,1-8H3/t35-,36-,37+,42-,43+,44+,45-/m0/s1.
What are the key properties of benzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate?
benzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate has a molecular weight of 674.97 g/mol, XLogP of 10.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5S,10S,14R,15R,23R)-20-(4-methoxyphenyl)-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(21),18-triene-5-carboxylate is sourced from PubChem (CID 56663126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).