(1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

C33H38N4O2 — CID 170989388

IUPAC(1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
SMILESCC(C)=CC[C@]12C[C@H]3C(=O)N4[C@H]5N(C)c6ccccc6[C@@]5(CC=C(C)C)C[C@H]4C(=O)N3[C@H]1Nc1ccccc12
InChIInChI=1S/C33H38N4O2/c1-20(2)14-16-32-18-26-29(39)37-27(28(38)36(26)30(32)34-24-12-8-6-10-22(24)32)19-33(17-15-21(3)4)23-11-7-9-13-25(23)35(5)31(33)37/h6-15,26-27,30-31,34H,16-19H2,1-5H3/t26-,27-,30+,31+,32+,33+/m0/s1
InChIKeyDBLDJVISTIQRHL-USRUFDFGSA-N
MW522.69 g/mol
LogP5.32
Rot. Bonds4

About (1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

(1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione (PubChem CID 170989388) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is (1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione.

Molecular Properties

Compound Name(1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
PubChem CID170989388
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC Name(1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
SMILESCC(C)=CC[C@]12C[C@H]3C(=O)N4[C@H]5N(C)c6ccccc6[C@@]5(CC=C(C)C)C[C@H]4C(=O)N3[C@H]1Nc1ccccc12
InChIInChI=1S/C33H38N4O2/c1-20(2)14-16-32-18-26-29(39)37-27(28(38)36(26)30(32)34-24-12-8-6-10-22(24)32)19-33(17-15-21(3)4)23-11-7-9-13-25(23)35(5)31(33)37/h6-15,26-27,30-31,34H,16-19H2,1-5H3/t26-,27-,30+,31+,32+,33+/m0/s1
InChIKeyDBLDJVISTIQRHL-USRUFDFGSA-N
XLogP5.32
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione?
The IUPAC name of (1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione (CID 170989388) is (1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione.
What is the SMILES notation for (1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione?
The canonical SMILES for (1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione is CC(C)=CC[C@]12C[C@H]3C(=O)N4[C@H]5N(C)c6ccccc6[C@@]5(CC=C(C)C)C[C@H]4C(=O)N3[C@H]1Nc1ccccc12.
What is the InChIKey of (1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione?
The InChIKey is DBLDJVISTIQRHL-USRUFDFGSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-20(2)14-16-32-18-26-29(39)37-27(28(38)36(26)30(32)34-24-12-8-6-10-22(24)32)19-33(17-15-21(3)4)23-11-7-9-13-25(23)35(5)31(33)37/h6-15,26-27,30-31,34H,16-19H2,1-5H3/t26-,27-,30+,31+,32+,33+/m0/s1.
What are the key properties of (1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione?
(1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione has a molecular weight of 522.69 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,12R,14S,17R,25R)-5-methyl-12,25-bis(3-methylbut-2-enyl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione is sourced from PubChem (CID 170989388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).