(1R,2R,15R,18R,19S,22S,27S)-2,14,14,18,19,25,25-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 42644188

IUPAC(1R,2R,15R,18R,19S,22S,27S)-2,14,14,18,19,25,25-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
SMILESCC1(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]2C1
InChIInChI=1S/C37H49NO2/c1-32(2)16-18-37(31(39)40)19-17-35(6)25(26(37)22-32)12-13-29-34(5)21-24-20-23-10-8-9-11-27(23)38-30(24)33(3,4)28(34)14-15-36(29,35)7/h8-12,20,26,28-29H,13-19,21-22H2,1-7H3,(H,39,40)/t26-,28-,29+,34-,35+,36+,37-/m0/s1
InChIKeyRKUOZQPYOYQPON-JKSHRDJASA-N
MW539.80 g/mol
LogP9.13
Rot. Bonds1

About (1R,2R,15R,18R,19S,22S,27S)-2,14,14,18,19,25,25-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,27S)-2,14,14,18,19,25,25-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 42644188) has the molecular formula C37H49NO2 and a molecular weight of 539.80 g/mol. Its IUPAC name is (1R,2R,15R,18R,19S,22S,27S)-2,14,14,18,19,25,25-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,27S)-2,14,14,18,19,25,25-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 CID42644188
Molecular FormulaC37H49NO2
Molecular Weight539.80 g/mol
Exact Mass539.38
IUPAC Name(1R,2R,15R,18R,19S,22S,27S)-2,14,14,18,19,25,25-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
SMILESCC1(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]2C1
InChIInChI=1S/C37H49NO2/c1-32(2)16-18-37(31(39)40)19-17-35(6)25(26(37)22-32)12-13-29-34(5)21-24-20-23-10-8-9-11-27(23)38-30(24)33(3,4)28(34)14-15-36(29,35)7/h8-12,20,26,28-29H,13-19,21-22H2,1-7H3,(H,39,40)/t26-,28-,29+,34-,35+,36+,37-/m0/s1
InChIKeyRKUOZQPYOYQPON-JKSHRDJASA-N
XLogP9.13
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 ≤ 59.13
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,27S)-2,14,14,18,19,25,25-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,27S)-2,14,14,18,19,25,25-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,27S)-2,14,14,18,19,25,25-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 42644188) is (1R,2R,15R,18R,19S,22S,27S)-2,14,14,18,19,25,25-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,27S)-2,14,14,18,19,25,25-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,27S)-2,14,14,18,19,25,25-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 CC1(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]2C1.
What is the InChIKey of (1R,2R,15R,18R,19S,22S,27S)-2,14,14,18,19,25,25-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 RKUOZQPYOYQPON-JKSHRDJASA-N. The full InChI is InChI=1S/C37H49NO2/c1-32(2)16-18-37(31(39)40)19-17-35(6)25(26(37)22-32)12-13-29-34(5)21-24-20-23-10-8-9-11-27(23)38-30(24)33(3,4)28(34)14-15-36(29,35)7/h8-12,20,26,28-29H,13-19,21-22H2,1-7H3,(H,39,40)/t26-,28-,29+,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,2R,15R,18R,19S,22S,27S)-2,14,14,18,19,25,25-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,27S)-2,14,14,18,19,25,25-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 9.13, 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,27S)-2,14,14,18,19,25,25-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 42644188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).