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

C37H52N2O — CID 118710250

IUPAC(1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide
SMILESCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccccc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C37H52N2O/c1-32(2)17-19-37(31(40)38-8)20-18-35(6)25(26(37)22-32)13-14-29-34(5)21-24-23-11-9-10-12-27(23)39-30(24)33(3,4)28(34)15-16-36(29,35)7/h9-13,26,28-29,39H,14-22H2,1-8H3,(H,38,40)/t26-,28-,29+,34-,35+,36+,37-/m0/s1
InChIKeyXLUBHXNOIIPOHW-JKSHRDJASA-N
MW540.84 g/mol
LogP8.73
Rot. Bonds1

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

(1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide (PubChem CID 118710250) has the molecular formula C37H52N2O and a molecular weight of 540.84 g/mol. Its IUPAC name is (1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide.

Molecular Properties

Compound Name(1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide
PubChem CID118710250
Molecular FormulaC37H52N2O
Molecular Weight540.84 g/mol
Exact Mass540.41
IUPAC Name(1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide
SMILESCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccccc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C37H52N2O/c1-32(2)17-19-37(31(40)38-8)20-18-35(6)25(26(37)22-32)13-14-29-34(5)21-24-23-11-9-10-12-27(23)39-30(24)33(3,4)28(34)15-16-36(29,35)7/h9-13,26,28-29,39H,14-22H2,1-8H3,(H,38,40)/t26-,28-,29+,34-,35+,36+,37-/m0/s1
InChIKeyXLUBHXNOIIPOHW-JKSHRDJASA-N
XLogP8.73
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.84
LogP ≤ 58.73
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)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide?
The IUPAC name of (1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide (CID 118710250) is (1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide.
What is the SMILES notation for (1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide?
The canonical SMILES for (1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide is CNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccccc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide?
The InChIKey is XLUBHXNOIIPOHW-JKSHRDJASA-N. The full InChI is InChI=1S/C37H52N2O/c1-32(2)17-19-37(31(40)38-8)20-18-35(6)25(26(37)22-32)13-14-29-34(5)21-24-23-11-9-10-12-27(23)39-30(24)33(3,4)28(34)15-16-36(29,35)7/h9-13,26,28-29,39H,14-22H2,1-8H3,(H,38,40)/t26-,28-,29+,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide?
(1R,2R,14R,17R,18S,21S,26S)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide has a molecular weight of 540.84 g/mol, XLogP of 8.73, 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)-N,2,13,13,17,18,24,24-octamethyl-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5,7,9,27-pentaene-21-carboxamide is sourced from PubChem (CID 118710250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).