(1R,2S,5S,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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 164610536

IUPAC(1R,2S,5S,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc8cc[nH]c8c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H52N4O2/c1-34(2)15-17-39(33(44)45)18-16-37(6)26(27(39)21-34)10-11-31-36(5)22-29-32(35(3,4)30(36)12-14-38(31,37)7)43(42-41-29)23-24-8-9-25-13-19-40-28(25)20-24/h8-10,13,19-20,27,30-31,40H,11-12,14-18,21-23H2,1-7H3,(H,44,45)/t27-,30-,31+,36-,37+,38+,39-/m0/s1
InChIKeyZBIKZWWARRAAKU-JDMHCBMBSA-N
MW608.87 g/mol
LogP8.71
Rot. Bonds3

About (1R,2S,5S,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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 164610536) has the molecular formula C39H52N4O2 and a molecular weight of 608.87 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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 CID164610536
Molecular FormulaC39H52N4O2
Molecular Weight608.87 g/mol
Exact Mass608.41
IUPAC Name(1R,2S,5S,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc8cc[nH]c8c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H52N4O2/c1-34(2)15-17-39(33(44)45)18-16-37(6)26(27(39)21-34)10-11-31-36(5)22-29-32(35(3,4)30(36)12-14-38(31,37)7)43(42-41-29)23-24-8-9-25-13-19-40-28(25)20-24/h8-10,13,19-20,27,30-31,40H,11-12,14-18,21-23H2,1-7H3,(H,44,45)/t27-,30-,31+,36-,37+,38+,39-/m0/s1
InChIKeyZBIKZWWARRAAKU-JDMHCBMBSA-N
XLogP8.71
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 ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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 164610536) is (1R,2S,5S,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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 CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc8cc[nH]c8c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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 ZBIKZWWARRAAKU-JDMHCBMBSA-N. The full InChI is InChI=1S/C39H52N4O2/c1-34(2)15-17-39(33(44)45)18-16-37(6)26(27(39)21-34)10-11-31-36(5)22-29-32(35(3,4)30(36)12-14-38(31,37)7)43(42-41-29)23-24-8-9-25-13-19-40-28(25)20-24/h8-10,13,19-20,27,30-31,40H,11-12,14-18,21-23H2,1-7H3,(H,44,45)/t27-,30-,31+,36-,37+,38+,39-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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 8.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R,23R)-20-(1H-indol-6-ylmethyl)-1,2,8,8,15,22,22-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 164610536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).