(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde

C32H34N4O3 — CID 44575540

IUPAC(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde
SMILESC/C=C/C=C/C(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C=O)c5cccc6c5[C@@]42CCN([C@@H]13)[C@@H]6[C@H]1OC1(C)C
InChIInChI=1S/C32H34N4O3/c1-4-5-6-14-24(38)34-17-15-31-21-11-7-8-12-22(21)33-28-32(31)16-18-35(29(31)34)26(27-30(2,3)39-27)20-10-9-13-23(25(20)32)36(28)19-37/h4-14,19,26-29,33H,15-18H2,1-3H3/b5-4+,14-6+/t26-,27+,28+,29+,31-,32-/m0/s1
InChIKeyBKJFWWFPUSKVTE-NSUYYRTMSA-N
MW522.65 g/mol
LogP4.22
Rot. Bonds4

About (2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde

(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde (PubChem CID 44575540) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde.

Molecular Properties

Compound Name(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde
PubChem CID44575540
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde
SMILESC/C=C/C=C/C(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C=O)c5cccc6c5[C@@]42CCN([C@@H]13)[C@@H]6[C@H]1OC1(C)C
InChIInChI=1S/C32H34N4O3/c1-4-5-6-14-24(38)34-17-15-31-21-11-7-8-12-22(21)33-28-32(31)16-18-35(29(31)34)26(27-30(2,3)39-27)20-10-9-13-23(25(20)32)36(28)19-37/h4-14,19,26-29,33H,15-18H2,1-3H3/b5-4+,14-6+/t26-,27+,28+,29+,31-,32-/m0/s1
InChIKeyBKJFWWFPUSKVTE-NSUYYRTMSA-N
XLogP4.22
TPSA68.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde?
The IUPAC name of (2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde (CID 44575540) is (2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde.
What is the SMILES notation for (2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde?
The canonical SMILES for (2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde is C/C=C/C=C/C(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C=O)c5cccc6c5[C@@]42CCN([C@@H]13)[C@@H]6[C@H]1OC1(C)C.
What is the InChIKey of (2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde?
The InChIKey is BKJFWWFPUSKVTE-NSUYYRTMSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-4-5-6-14-24(38)34-17-15-31-21-11-7-8-12-22(21)33-28-32(31)16-18-35(29(31)34)26(27-30(2,3)39-27)20-10-9-13-23(25(20)32)36(28)19-37/h4-14,19,26-29,33H,15-18H2,1-3H3/b5-4+,14-6+/t26-,27+,28+,29+,31-,32-/m0/s1.
What are the key properties of (2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde?
(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde has a molecular weight of 522.65 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaene-15-carbaldehyde is sourced from PubChem (CID 44575540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).