(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid

C39H52N4O2 — CID 164618853

IUPAC(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=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/c1-23-13-17-39(34(44)45)19-18-37(6)27(32(39)24(23)2)11-12-31-36(5)21-29-33(35(3,4)30(36)14-16-38(31,37)7)43(42-41-29)22-25-9-8-10-28-26(25)15-20-40-28/h8-11,15,20,23-24,30-32,40H,12-14,16-19,21-22H2,1-7H3,(H,44,45)/t23-,24+,30+,31-,32+,36+,37-,38-,39+/m1/s1
InChIKeyOZXMJUSGUUBKJM-KODZDQQCSA-N
MW608.87 g/mol
LogP8.56
Rot. Bonds3

About (1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid

(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (PubChem CID 164618853) has the molecular formula C39H52N4O2 and a molecular weight of 608.87 g/mol. Its IUPAC name is (1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
PubChem CID164618853
Molecular FormulaC39H52N4O2
Molecular Weight608.87 g/mol
Exact Mass608.41
IUPAC Name(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=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/c1-23-13-17-39(34(44)45)19-18-37(6)27(32(39)24(23)2)11-12-31-36(5)21-29-33(35(3,4)30(36)14-16-38(31,37)7)43(42-41-29)22-25-9-8-10-28-26(25)15-20-40-28/h8-11,15,20,23-24,30-32,40H,12-14,16-19,21-22H2,1-7H3,(H,44,45)/t23-,24+,30+,31-,32+,36+,37-,38-,39+/m1/s1
InChIKeyOZXMJUSGUUBKJM-KODZDQQCSA-N
XLogP8.56
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (CID 164618853) is (1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=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,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The InChIKey is OZXMJUSGUUBKJM-KODZDQQCSA-N. The full InChI is InChI=1S/C39H52N4O2/c1-23-13-17-39(34(44)45)19-18-37(6)27(32(39)24(23)2)11-12-31-36(5)21-29-33(35(3,4)30(36)14-16-38(31,37)7)43(42-41-29)22-25-9-8-10-28-26(25)15-20-40-28/h8-11,15,20,23-24,30-32,40H,12-14,16-19,21-22H2,1-7H3,(H,44,45)/t23-,24+,30+,31-,32+,36+,37-,38-,39+/m1/s1.
What are the key properties of (1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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 608.87 g/mol, XLogP of 8.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(1H-indol-4-ylmethyl)-1,2,8,9,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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 164618853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).