(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid

C36H49NO2 — CID 45271564

IUPAC(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C36H49NO2/c1-31(2)16-18-36(30(38)39)19-17-34(6)24(25(36)21-31)12-13-28-33(5)20-23-22-10-8-9-11-26(22)37-29(23)32(3,4)27(33)14-15-35(28,34)7/h8-12,25,27-28,37H,13-21H2,1-7H3,(H,38,39)/t25-,27-,28+,33-,34+,35+,36-/m0/s1
InChIKeyCYZDIVSPGGJBHB-FDWPCWODSA-N
MW527.79 g/mol
LogP9.07
Rot. Bonds1

About (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid

(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid (PubChem CID 45271564) has the molecular formula C36H49NO2 and a molecular weight of 527.79 g/mol. Its IUPAC name is (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid
PubChem CID45271564
Molecular FormulaC36H49NO2
Molecular Weight527.79 g/mol
Exact Mass527.38
IUPAC Name(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C36H49NO2/c1-31(2)16-18-36(30(38)39)19-17-34(6)24(25(36)21-31)12-13-28-33(5)20-23-22-10-8-9-11-26(22)37-29(23)32(3,4)27(33)14-15-35(28,34)7/h8-12,25,27-28,37H,13-21H2,1-7H3,(H,38,39)/t25-,27-,28+,33-,34+,35+,36-/m0/s1
InChIKeyCYZDIVSPGGJBHB-FDWPCWODSA-N
XLogP9.07
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.79
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid?
The IUPAC name of (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid (CID 45271564) is (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid.
What is the SMILES notation for (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid?
The canonical SMILES for (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid?
The InChIKey is CYZDIVSPGGJBHB-FDWPCWODSA-N. The full InChI is InChI=1S/C36H49NO2/c1-31(2)16-18-36(30(38)39)19-17-34(6)24(25(36)21-31)12-13-28-33(5)20-23-22-10-8-9-11-26(22)37-29(23)32(3,4)27(33)14-15-35(28,34)7/h8-12,25,27-28,37H,13-21H2,1-7H3,(H,38,39)/t25-,27-,28+,33-,34+,35+,36-/m0/s1.
What are the key properties of (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid?
(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid has a molecular weight of 527.79 g/mol, XLogP of 9.07, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxylic acid is sourced from PubChem (CID 45271564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).