benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate

C45H58N2O2 — CID 56663125

IUPACbenzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate
SMILESCc1ccc(-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/C45H58N2O2/c1-30-14-16-33(17-15-30)47-38-32(28-46-47)26-42(6)36(41(38,4)5)20-21-44(8)37(42)19-18-34-35-27-40(2,3)22-24-45(35,25-23-43(34,44)7)39(48)49-29-31-12-10-9-11-13-31/h9-18,28,35-37H,19-27,29H2,1-8H3/t35-,36-,37+,42-,43+,44+,45-/m0/s1
InChIKeyXQXCEAOSCVHSSB-CFSNLWMVSA-N
MW658.97 g/mol
LogP10.74
Rot. Bonds4

About benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-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)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate (PubChem CID 56663125) has the molecular formula C45H58N2O2 and a molecular weight of 658.97 g/mol. Its IUPAC name is benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-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)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate
PubChem CID56663125
Molecular FormulaC45H58N2O2
Molecular Weight658.97 g/mol
Exact Mass658.45
IUPAC Namebenzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate
SMILESCc1ccc(-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/C45H58N2O2/c1-30-14-16-33(17-15-30)47-38-32(28-46-47)26-42(6)36(41(38,4)5)20-21-44(8)37(42)19-18-34-35-27-40(2,3)22-24-45(35,25-23-43(34,44)7)39(48)49-29-31-12-10-9-11-13-31/h9-18,28,35-37H,19-27,29H2,1-8H3/t35-,36-,37+,42-,43+,44+,45-/m0/s1
InChIKeyXQXCEAOSCVHSSB-CFSNLWMVSA-N
XLogP10.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 510.74
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)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-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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Related Compounds

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CID 71450558
(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-phenyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 45482886
benzyl (1R,2S,5S,10S,14R,15R,23R)-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 56659662
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 90681548
Anti-cancer UA17
CID 137651271
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(3-cyanophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 137660525
benzyl (1R,2S,5S,8S,10S,14R,15S,23R)-1,2,5,8,15,22,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-8-carboxylate
CID 145993734
(1R,2S,5S,10S,14R,15R,23R)-20-(3,5-difluorophenyl)-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-carboxylic acid
CID 56663124
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-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)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate (CID 56663125) is benzyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-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)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-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)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate is Cc1ccc(-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)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-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 XQXCEAOSCVHSSB-CFSNLWMVSA-N. The full InChI is InChI=1S/C45H58N2O2/c1-30-14-16-33(17-15-30)47-38-32(28-46-47)26-42(6)36(41(38,4)5)20-21-44(8)37(42)19-18-34-35-27-40(2,3)22-24-45(35,25-23-43(34,44)7)39(48)49-29-31-12-10-9-11-13-31/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)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-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)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-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 658.97 g/mol, XLogP of 10.74, 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)-1,2,8,8,15,22,22-heptamethyl-20-(4-methylphenyl)-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 56663125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).