(1R,2S,5S,10S,14R,15R,23R)-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-5-carboxylic acid

C31H46N2O2 — CID 45482895

IUPAC(1R,2S,5S,10S,14R,15R,23R)-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-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]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H46N2O2/c1-26(2)12-14-31(25(34)35)15-13-29(6)20(21(31)17-26)8-9-23-28(5)16-19-18-32-33-24(19)27(3,4)22(28)10-11-30(23,29)7/h8,18,21-23H,9-17H2,1-7H3,(H,32,33)(H,34,35)/t21-,22-,23+,28-,29+,30+,31-/m0/s1
InChIKeyRZAKJRHDNDQBMI-VNNAKPRGSA-N
MW478.72 g/mol
LogP7.31
Rot. Bonds1

About (1R,2S,5S,10S,14R,15R,23R)-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-5-carboxylic acid

(1R,2S,5S,10S,14R,15R,23R)-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-5-carboxylic acid (PubChem CID 45482895) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,23R)-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-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,10S,14R,15R,23R)-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-5-carboxylic acid
PubChem CID45482895
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Name(1R,2S,5S,10S,14R,15R,23R)-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-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]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H46N2O2/c1-26(2)12-14-31(25(34)35)15-13-29(6)20(21(31)17-26)8-9-23-28(5)16-19-18-32-33-24(19)27(3,4)22(28)10-11-30(23,29)7/h8,18,21-23H,9-17H2,1-7H3,(H,32,33)(H,34,35)/t21-,22-,23+,28-,29+,30+,31-/m0/s1
InChIKeyRZAKJRHDNDQBMI-VNNAKPRGSA-N
XLogP7.31
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,10S,14R,15R,23R)-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-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)-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-5-carboxylic acid?
The IUPAC name of (1R,2S,5S,10S,14R,15R,23R)-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-5-carboxylic acid (CID 45482895) is (1R,2S,5S,10S,14R,15R,23R)-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-5-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,10S,14R,15R,23R)-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-5-carboxylic acid?
The canonical SMILES for (1R,2S,5S,10S,14R,15R,23R)-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-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]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,14R,15R,23R)-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-5-carboxylic acid?
The InChIKey is RZAKJRHDNDQBMI-VNNAKPRGSA-N. The full InChI is InChI=1S/C31H46N2O2/c1-26(2)12-14-31(25(34)35)15-13-29(6)20(21(31)17-26)8-9-23-28(5)16-19-18-32-33-24(19)27(3,4)22(28)10-11-30(23,29)7/h8,18,21-23H,9-17H2,1-7H3,(H,32,33)(H,34,35)/t21-,22-,23+,28-,29+,30+,31-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,23R)-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-5-carboxylic acid?
(1R,2S,5S,10S,14R,15R,23R)-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-5-carboxylic acid has a molecular weight of 478.72 g/mol, XLogP of 7.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R,23R)-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-5-carboxylic acid is sourced from PubChem (CID 45482895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).