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

C31H46N2O3 — CID 164613986

IUPAC(1R,2S,5S,10S,14R,15R,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[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)Cc6cn[nH]c6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H46N2O3/c1-26(2)11-13-31(25(35)36)14-12-29(5)20(21(31)16-26)7-8-23-27(3)15-19-17-32-33-24(19)28(4,18-34)22(27)9-10-30(23,29)6/h7,17,21-23,34H,8-16,18H2,1-6H3,(H,32,33)(H,35,36)/t21-,22+,23+,27-,28-,29+,30+,31-/m0/s1
InChIKeyGOVAXKRHZHZEQT-CYFLCHJQSA-N
MW494.72 g/mol
LogP6.28
Rot. Bonds2

About (1R,2S,5S,10S,14R,15R,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-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,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-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 164613986) has the molecular formula C31H46N2O3 and a molecular weight of 494.72 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-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,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
PubChem CID164613986
Molecular FormulaC31H46N2O3
Molecular Weight494.72 g/mol
Exact Mass494.35
IUPAC Name(1R,2S,5S,10S,14R,15R,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[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)Cc6cn[nH]c6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H46N2O3/c1-26(2)11-13-31(25(35)36)14-12-29(5)20(21(31)16-26)7-8-23-27(3)15-19-17-32-33-24(19)28(4,18-34)22(27)9-10-30(23,29)6/h7,17,21-23,34H,8-16,18H2,1-6H3,(H,32,33)(H,35,36)/t21-,22+,23+,27-,28-,29+,30+,31-/m0/s1
InChIKeyGOVAXKRHZHZEQT-CYFLCHJQSA-N
XLogP6.28
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,10S,14R,15R,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-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,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-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,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (CID 164613986) is (1R,2S,5S,10S,14R,15R,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-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,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-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,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[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)Cc6cn[nH]c6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,14R,15R,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-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 GOVAXKRHZHZEQT-CYFLCHJQSA-N. The full InChI is InChI=1S/C31H46N2O3/c1-26(2)11-13-31(25(35)36)14-12-29(5)20(21(31)16-26)7-8-23-27(3)15-19-17-32-33-24(19)28(4,18-34)22(27)9-10-30(23,29)6/h7,17,21-23,34H,8-16,18H2,1-6H3,(H,32,33)(H,35,36)/t21-,22+,23+,27-,28-,29+,30+,31-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-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,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-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 494.72 g/mol, XLogP of 6.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R,22S,23R)-22-(hydroxymethyl)-1,2,8,8,15,22-hexamethyl-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 164613986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).