(1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione

C30H30N2O4 — CID 5319347

IUPAC(1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione
SMILESCC(C)=C[C@H]1c2c(c3ccccc3n(C)c2=O)O[C@H]2[C@@H]1c1c(c3ccccc3n(C)c1=O)OC2(C)C
InChIInChI=1S/C30H30N2O4/c1-16(2)15-19-22-24-26(18-12-8-10-14-21(18)32(6)29(24)34)36-30(3,4)27(22)35-25-17-11-7-9-13-20(17)31(5)28(33)23(19)25/h7-15,19,22,27H,1-6H3/t19-,22+,27+/m1/s1
InChIKeyCXLHMCJQURZLAW-SWGGMNADSA-N
MW482.58 g/mol
LogP5.16
Rot. Bonds1

About (1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione

(1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione (PubChem CID 5319347) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione.

Molecular Properties

Compound Name(1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione
PubChem CID5319347
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione
SMILESCC(C)=C[C@H]1c2c(c3ccccc3n(C)c2=O)O[C@H]2[C@@H]1c1c(c3ccccc3n(C)c1=O)OC2(C)C
InChIInChI=1S/C30H30N2O4/c1-16(2)15-19-22-24-26(18-12-8-10-14-21(18)32(6)29(24)34)36-30(3,4)27(22)35-25-17-11-7-9-13-20(17)31(5)28(33)23(19)25/h7-15,19,22,27H,1-6H3/t19-,22+,27+/m1/s1
InChIKeyCXLHMCJQURZLAW-SWGGMNADSA-N
XLogP5.16
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione?
The IUPAC name of (1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione (CID 5319347) is (1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione.
What is the SMILES notation for (1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione?
The canonical SMILES for (1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione is CC(C)=C[C@H]1c2c(c3ccccc3n(C)c2=O)O[C@H]2[C@@H]1c1c(c3ccccc3n(C)c1=O)OC2(C)C.
What is the InChIKey of (1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione?
The InChIKey is CXLHMCJQURZLAW-SWGGMNADSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-16(2)15-19-22-24-26(18-12-8-10-14-21(18)32(6)29(24)34)36-30(3,4)27(22)35-25-17-11-7-9-13-20(17)31(5)28(33)23(19)25/h7-15,19,22,27H,1-6H3/t19-,22+,27+/m1/s1.
What are the key properties of (1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione?
(1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione has a molecular weight of 482.58 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,26R)-4,13,13,23-tetramethyl-26-(2-methylprop-1-enyl)-12,15-dioxa-4,23-diazahexacyclo[12.12.0.02,11.05,10.016,25.017,22]hexacosa-2(11),5,7,9,16(25),17,19,21-octaene-3,24-dione is sourced from PubChem (CID 5319347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).