(1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid

C37H52N4O2 — CID 89242917

About (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid

(1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid (PubChem CID 89242917) has the molecular formula C37H52N4O2 and a molecular weight of 584.85 g/mol. Its IUPAC name is (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid
• PubChem CID: 89242917
• Molecular Formula: C37H52N4O2
• Molecular Weight: 584.85 g/mol
• Exact Mass: 584.41
• IUPAC Name: (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid
• SMILES: CC1(C)C[C@@H]2C3=C(c4cccc(N)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C1
• InChI: InChI=1S/C37H52N4O2/c1-33(2)17-24-22(25(18-33)32(42)43)11-13-37(7)29(24)23(20-9-8-10-21(38)15-20)16-28-35(5)19-26-30(40-41-31(26)39)34(3,4)27(35)12-14-36(28,37)6/h8-10,15,22,24-25,27-28H,11-14,16-19,38H2,1-7H3,(H,42,43)(H3,39,40,41)/t22-,24-,25+,27-,28?,35-,36+,37+/m0/s1
• InChIKey: NGJHJIXWHBZTSG-LOFIWTIUSA-N
• XLogP: 7.86
• TPSA: 118.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.85
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid?

The IUPAC name of (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid (CID 89242917) is (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid.

What is the SMILES notation for (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid?

The canonical SMILES for (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid is CC1(C)C[C@@H]2C3=C(c4cccc(N)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C1.

What is the InChIKey of (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid?

The InChIKey is NGJHJIXWHBZTSG-LOFIWTIUSA-N. The full InChI is InChI=1S/C37H52N4O2/c1-33(2)17-24-22(25(18-33)32(42)43)11-13-37(7)29(24)23(20-9-8-10-21(38)15-20)16-28-35(5)19-26-30(40-41-31(26)39)34(3,4)27(35)12-14-36(28,37)6/h8-10,15,22,24-25,27-28H,11-14,16-19,38H2,1-7H3,(H,42,43)(H3,39,40,41)/t22-,24-,25+,27-,28?,35-,36+,37+/m0/s1.

What are the key properties of (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid?

(1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid has a molecular weight of 584.85 g/mol, XLogP of 7.86, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-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-6-carboxylic acid is sourced from PubChem (CID 89242917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).