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

C40H56N2O2 — CID 56676813

IUPAC(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESCC(C)c1ccc(-n2ncc3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]54C)[C@@]2(C)C3)cc1
InChIInChI=1S/C40H56N2O2/c1-25(2)26-10-12-28(13-11-26)42-33-27(24-41-42)22-37(7)31(36(33,5)6)16-17-39(9)32(37)15-14-29-30-23-35(3,4)18-20-40(30,34(43)44)21-19-38(29,39)8/h10-14,24-25,30-32H,15-23H2,1-9H3,(H,43,44)/t30-,31-,32+,37-,38+,39+,40-/m0/s1
InChIKeyQQDJGEGABLVZMD-MQUJLKKRSA-N
MW596.90 g/mol
LogP9.90
Rot. Bonds3

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

(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (PubChem CID 56676813) has the molecular formula C40H56N2O2 and a molecular weight of 596.90 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
PubChem CID56676813
Molecular FormulaC40H56N2O2
Molecular Weight596.90 g/mol
Exact Mass596.43
IUPAC Name(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESCC(C)c1ccc(-n2ncc3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]54C)[C@@]2(C)C3)cc1
InChIInChI=1S/C40H56N2O2/c1-25(2)26-10-12-28(13-11-26)42-33-27(24-41-42)22-37(7)31(36(33,5)6)16-17-39(9)32(37)15-14-29-30-23-35(3,4)18-20-40(30,34(43)44)21-19-38(29,39)8/h10-14,24-25,30-32H,15-23H2,1-9H3,(H,43,44)/t30-,31-,32+,37-,38+,39+,40-/m0/s1
InChIKeyQQDJGEGABLVZMD-MQUJLKKRSA-N
XLogP9.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The IUPAC name of (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (CID 56676813) is (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The canonical SMILES for (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid is CC(C)c1ccc(-n2ncc3c2C(C)(C)[C@@H]2CC[C@]4(C)[C@H](CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]54C)[C@@]2(C)C3)cc1.
What is the InChIKey of (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The InChIKey is QQDJGEGABLVZMD-MQUJLKKRSA-N. The full InChI is InChI=1S/C40H56N2O2/c1-25(2)26-10-12-28(13-11-26)42-33-27(24-41-42)22-37(7)31(36(33,5)6)16-17-39(9)32(37)15-14-29-30-23-35(3,4)18-20-40(30,34(43)44)21-19-38(29,39)8/h10-14,24-25,30-32H,15-23H2,1-9H3,(H,43,44)/t30-,31-,32+,37-,38+,39+,40-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid has a molecular weight of 596.90 g/mol, XLogP of 9.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(4-propan-2-ylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid is sourced from PubChem (CID 56676813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).