(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid

C37H49NO2 — CID 129072328

IUPAC(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H49NO2/c1-22-14-17-37(32(39)40)19-18-35(6)26(30(37)23(22)2)12-13-29-34(5)21-25-20-24-10-8-9-11-27(24)38-31(25)33(3,4)28(34)15-16-36(29,35)7/h8-12,20,22-23,28-30H,13-19,21H2,1-7H3,(H,39,40)/t22-,23+,28+,29-,30+,34+,35-,36-,37+/m1/s1
InChIKeyJBJSNLIWWQUTMW-IDSDQTAJSA-N
MW539.80 g/mol
LogP8.99
Rot. Bonds1

About (1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid

(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid (PubChem CID 129072328) has the molecular formula C37H49NO2 and a molecular weight of 539.80 g/mol. Its IUPAC name is (1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid
PubChem CID129072328
Molecular FormulaC37H49NO2
Molecular Weight539.80 g/mol
Exact Mass539.38
IUPAC Name(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H49NO2/c1-22-14-17-37(32(39)40)19-18-35(6)26(30(37)23(22)2)12-13-29-34(5)21-25-20-24-10-8-9-11-27(24)38-31(25)33(3,4)28(34)15-16-36(29,35)7/h8-12,20,22-23,28-30H,13-19,21H2,1-7H3,(H,39,40)/t22-,23+,28+,29-,30+,34+,35-,36-,37+/m1/s1
InChIKeyJBJSNLIWWQUTMW-IDSDQTAJSA-N
XLogP8.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid?
The IUPAC name of (1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid (CID 129072328) is (1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid.
What is the SMILES notation for (1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid?
The canonical SMILES for (1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid?
The InChIKey is JBJSNLIWWQUTMW-IDSDQTAJSA-N. The full InChI is InChI=1S/C37H49NO2/c1-22-14-17-37(32(39)40)19-18-35(6)26(30(37)23(22)2)12-13-29-34(5)21-25-20-24-10-8-9-11-27(24)38-31(25)33(3,4)28(34)15-16-36(29,35)7/h8-12,20,22-23,28-30H,13-19,21H2,1-7H3,(H,39,40)/t22-,23+,28+,29-,30+,34+,35-,36-,37+/m1/s1.
What are the key properties of (1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid?
(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid has a molecular weight of 539.80 g/mol, XLogP of 8.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-12-azaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxylic acid is sourced from PubChem (CID 129072328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).