(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

C39H52N4O2 — CID 164609807

IUPAC(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7cccc8[nH]ccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C39H52N4O2/c1-23(2)25-13-17-39(34(44)45)19-18-37(6)27(32(25)39)11-12-31-36(5)21-29-33(35(3,4)30(36)14-16-38(31,37)7)43(42-41-29)22-24-9-8-10-28-26(24)15-20-40-28/h8-10,15,20,25,27,30-32,40H,1,11-14,16-19,21-22H2,2-7H3,(H,44,45)/t25-,27+,30-,31+,32+,36-,37+,38+,39-/m0/s1
InChIKeyIWIUAUTXMAKXJG-QBXHRFTISA-N
MW608.87 g/mol
LogP8.56
Rot. Bonds4

About (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (PubChem CID 164609807) has the molecular formula C39H52N4O2 and a molecular weight of 608.87 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
PubChem CID164609807
Molecular FormulaC39H52N4O2
Molecular Weight608.87 g/mol
Exact Mass608.41
IUPAC Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7cccc8[nH]ccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C39H52N4O2/c1-23(2)25-13-17-39(34(44)45)19-18-37(6)27(32(25)39)11-12-31-36(5)21-29-33(35(3,4)30(36)14-16-38(31,37)7)43(42-41-29)22-24-9-8-10-28-26(24)15-20-40-28/h8-10,15,20,25,27,30-32,40H,1,11-14,16-19,21-22H2,2-7H3,(H,44,45)/t25-,27+,30-,31+,32+,36-,37+,38+,39-/m0/s1
InChIKeyIWIUAUTXMAKXJG-QBXHRFTISA-N
XLogP8.56
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (CID 164609807) is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.
What is the SMILES notation for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The canonical SMILES for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7cccc8[nH]ccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The InChIKey is IWIUAUTXMAKXJG-QBXHRFTISA-N. The full InChI is InChI=1S/C39H52N4O2/c1-23(2)25-13-17-39(34(44)45)19-18-37(6)27(32(25)39)11-12-31-36(5)21-29-33(35(3,4)30(36)14-16-38(31,37)7)43(42-41-29)22-24-9-8-10-28-26(24)15-20-40-28/h8-10,15,20,25,27,30-32,40H,1,11-14,16-19,21-22H2,2-7H3,(H,44,45)/t25-,27+,30-,31+,32+,36-,37+,38+,39-/m0/s1.
What are the key properties of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid has a molecular weight of 608.87 g/mol, XLogP of 8.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-(1H-indol-4-ylmethyl)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is sourced from PubChem (CID 164609807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).